You are not logged in, therefore you can only see 100 materials. Registration is free and unlocks all 40948 materials: Register or Log in

100 results (register for free to see all 40948 materials)

ID (OMDB) ⇅ ID (COD) ⇅ Formula ↑ Space group H-M ⇅ Space group IT ⇅ Publication details Publisher ⇅
29210 2230379 C20 H24 N2 O6 P 1 21/c 1 14 (E,E)-1,2-Bis(2,4,5-trimethoxybenzylidene)hydrazine Acta Crystallographica Section E, 2011, vol: 67, page: o1526
37004 2215753 C21 H32 O3 P 1 21 1 4 (3aS,5aR,6R,8aR)-3a-Hydroxy-5a-methyl-6-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-3a,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e]benzofuran-2-one Acta Crystallographica Section E, 2007, vol: 63, page: o4196
27373 4101841 C22 H20 O2 P 1 21 1 4 Nickel/Bis(oxazoline)-Catalyzed Asymmetric Kumada Reactions of Alkyl Electrophiles: Cross-Couplings of Racemic \a-Bromoketones Journal of the American Chemical Society, 2010, vol: 132, page: 1264
4317 7150790 C23 H20 N2 O5 P 1 21 1 4 Topically resolved intramolecular CH-\p interactions in phenylalanine derivatives Organic & Biomolecular Chemistry, 2009, vol: 7, page: 5156
2962 4026314 C23 H24 O4 P -1 2 Synthesis of the Phenanthrene and Cyclohepta[a]naphthalene Skeletons via Gold(I)-Catalyzed Intramolecular Cyclization of Unactivated Cyclic 5-(2-Arylethyl)-1,3-dienes Journal of Organic Chemistry, 2011, vol: 76, page: 4027
36344 7110828 C23 H26 O7 P 1 21 1 4 The vitamin C route to the ciguatoxins: enantioselective synthesis of a ring F building block Chemical Communications, 2000, page: 567
3480 1504241 C23 H28 O3 S P 1 21 1 4 Stereocontrolled generation of the (2R) chroman core of vitamin E: total synthesis of (2R,4'RS,8'RS)-alpha-tocopherol. Organic letters, 2009, vol: 11, page: 4930
35492 4500555 C24 H20 Cr Mo6 N4 Na O36 P -1 2 Crystal Engineering of Polyoxomolybdates Based Metal--Organic Solids: The Case of Chromium Molybdate Cluster Based Metal Complexes and Coordination Polymers Crystal Growth & Design, 2011, vol: 11, page: 3381
37002 2232131 C24 H22 I2 Mn N6 O3 P 1 21 1 4 Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^N^2^,N^1^,N^6^)manganese(II) iodide monohydrate Acta Crystallographica Section E, 2011, vol: 67, page: m1333
24042 4107189 C24 H24 I3 S16 P -1 2 Uniaxial Strain Orientation Dependence of Superconducting Transition Temperature (Tc) and Critical Superconducting Pressure (Pc) in \b-(BDA-TTP)2I3 Journal of the American Chemical Society, 2011, vol: 133, page: 19590
20657 4066538 C24 H34 N2 O4 S2 P -1 2 Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening Polymerization Catalysts Organometallics, 2010, vol: 29, page: 4171
21386 7150798 C24 H37 N O2 P -1 2 A general stereoselective method for the synthesis of cyclopropanecarboxylates. A new version of the homologous Horner--Wadsworth--Emmons reaction Organic & Biomolecular Chemistry, 2008, vol: 6, page: 308
4031 1508794 C25 H22 N2 O2 P -1 2 An organic molecule modulated chemoselective cyclization of alkynyl nitriles tethered to 2-alkyl substituted chromones with multireactive sites. Organic letters, 2012, vol: 14, page: 6122
86 4084729 C25 H25 Cl N2 Ru P -1 2 Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes Organometallics, 2014, vol: 33, page: 5164
26613 1508212 C26 H16 P -1 2 The synthesis, crystal structure and charge-transport properties of hexacene. Nature chemistry, 2012, vol: 4, page: 574
20485 4028073 C26 H29 N7 O4 P -1 2 Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and 1-(Sulfonimido)-azolylidenes Journal of Organic Chemistry, 2013, vol: 78, page: 3349
486 4082164 C26 H32 B2 N2 P2 P -1 2 Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2--4) Organometallics, 2013, vol: 32, page: 7470
14981 4031912 C27 H28 O6 P -1 2 Iron-Catalyzed Tandem Conia-Ene/Friedel-Crafts Reactions of o-Alkynyldihydrochalcones: Access to Benzo[b]fluorenes. The Journal of organic chemistry, 2016, vol: 81, page: 1229
19840 2207459 C3 H10 As I P n m a 62 Trimethylarsonium iodide Acta Crystallographica Section E, 2005, vol: 61, page: o4229
20879 4085534 C30 H28 Cl2 N2 Zn P 1 21 1 4 Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl Substituents Organometallics, 2015, vol: 34, page: 2422
35916 7206972 C32 H32 Cu N2 O10 P -1 2 Divalent metal coordination polymers assembled from dual linkers -- semirigid carboxyphenylpropionate and dipyridyl type molecule CrystEngComm, 2012, vol: 14, page: 951
28972 4323595 C4 H14 N2 Si2 P 1 21/c 1 14 Synthesis of Volatile Cyclic Silylamines and the Molecular Structures of Two 1-Aza-2,5-disilacyclopentane Derivatives Inorganic Chemistry, 1997, vol: 36, page: 4360
18948 8100468 C4 H2 S5 P n m a 62 Crystal structure of 4,5-methylenedithio-1,3-dithiol-2-thione, C~4~H~2~S~5~ Zeitschrift f\"ur Kristallographie - New Crystal Structures, 2003, vol: 218, page: 543
32542 7107007 C46 H40 N6 O4 P -1 2 Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering Chem.Commun., 2011, vol: 47, page: 12080
24288 2240558 C5 H10 Cl N3 P 1 21/n 1 14 Crystal structure of 2-(1H-imidazol-4-yl)ethanaminium chloride Acta Crystallographica Section E, 2015, vol: 71, page: o301
21246 7039954 C5 H14 Cl2 N6 P -1 2 The first organocopper tetrazole derivative: synthesis and characterization. Dalton transactions (Cambridge, England : 2003), 2016, vol: 45, page: 13406
31771 4508718 C5 H5 Br N2 P 1 21 1 4 Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules Crystal Growth & Design, 2006, vol: 6, page: 1278
171 4070529 C5 H5 Br3 Zr P -1 2 Isolation and Characterization of Bromination Products of Zr(C5H5)2Br2 Organometallics, 2008, vol: 27, page: 327
32466 2223676 C6 H10 N4 O6 C 1 2/c 1 15 1,3-Phenylenediammonium dinitrate Acta Crystallographica Section E, 2009, vol: 65, page: o2601
32658 2226213 C6 H11 F O5 P 21 21 21 19 6-Deoxy-6-fluoro-D-galactose Acta Crystallographica Section E, 2010, vol: 66, page: o1315
36578 2016789 C6 H18 Cl2 N2 P 1 21/c 1 14 Hydrogen-bonding motifs and thermotropic polymorphism in redetermined halide salts of hexamethylenediamine Acta Crystallographica Section C, 2008, vol: 64, page: o537
35973 2013712 C6 H24 Cu N4 O8 S2 P n n m 58 catena-Poly[[trans-bis(ethane-1,2-diamine-\k^2^N,N')copper(II)]-\m-dithionato-\k^2^O:O'] and trans-diaquabis(propane-1,3-diamine-\k^2^N,N')copper(II) dithionate Acta Crystallographica Section C, 2003, vol: 59, page: m546
16811 4116822 C6 H3 F3 I 1 2/a 1 15 C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, vol: 120, page: 8702
17441 7114849 C6 H6 Br2 P 32 2 1 154 Noncovalent binding of the halogens to aromatic donors. Discrete structures of labile Br2 complexes with benzene and toluene Chemical Communications, 2001, page: 909
23883 2300303 C6 H6 N2 O2 P c a 21 29 The XIPHOS diffraction facility for extreme sample conditions Journal of Applied Crystallography, 2010, vol: 43, page: 1415
22196 2222329 C6 H7 N3 O2 P 1 21/n 1 14 4-Methyl-3-nitropyridin-2-amine Acta Crystallographica Section E, 2009, vol: 65, page: o1615
1608 4025408 C6 H8 F N O2 P 41 76 Synthesis of All Configurational Isomers of 1,6-Anhydro-2,3,4-trideoxy-2,3-epimino-4-fluoro-\b-d-hexopyranoses Journal of Organic Chemistry, 2010, vol: 75, page: 3443
32406 2222930 C7 H10 N6 O3 P 1 21/c 1 14 N-(1-Diacetylamino-1H-tetrazol-5-yl)acetamide Acta Crystallographica Section E, 2009, vol: 65, page: o1902
19996 2219137 C7 H14 N4 O3 P -1 2 4,6-Dimethylpyrimidin-2(1H)-one--urea--water (1/1/1) Acta Crystallographica Section E, 2008, vol: 64, page: o1488
26570 7111221 C8 H10 O2 S P 21 21 21 19 Enzyme-catalysed oxygenation and deoxygenation routes to chiral thiosulfinates Chemical Communications, 2002, page: 1452
31863 2215924 C8 H12 N2 O2 P 1 21/c 1 14 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid Acta Crystallographica Section E, 2007, vol: 63, page: o4209
22620 2221205 C8 H5 Cl N2 P 1 21/n 1 14 2-Chloroquinoxaline Acta Crystallographica Section E, 2009, vol: 65, page: o455
23663 2217577 C8 H5 N3 O3 P 1 21/n 1 14 7-Nitroquinazolin-4(3H)-one Acta Crystallographica Section E, 2008, vol: 64, page: o427
5166 7150363 C8 H6 F6 N2 O P 1 21/c 1 14 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes. Organic & biomolecular chemistry, 2004, vol: 2, page: 1227
26247 7052726 C8 H8 N2 S2 P 1 21/c 1 14 Antiferromagnetic ordering in cobalt(ii) and nickel(ii) 1D coordination polymers with the dithioamide of 1,3-benzenedicarboxylic acid New Journal of Chemistry, 2011, vol: 35, page: 2179
36106 4505088 C9 H11 Na O6 P 1 21/n 1 14 Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate Crystal Growth & Design, 2005, vol: 5, page: 1271
34559 4118233 C9 H15 Br O2 P 21 21 21 19 Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds Journal of the American Chemical Society, 2012, vol: 134, page: 11128
16868 4302625 C9 H6 O8 Pb2 P -1 2 Synthesis, Structure, and Luminescent Properties of Hybrid Inorganic-Organic Framework Materials Formed by Lead Aromatic Carboxylates: Inorganic Connectivity Variation from 0D to 3D Inorganic Chemistry, 2009, vol: 48, page: 6517
11883 2012171 C9 H9 I3 P -1 2 1,3,5-Triiodo-2,4,6-trimethylbenzene at 293K Acta Crystallographica Section C, 2001, vol: 57, page: 1106
31687 2214055 C9 H9 N O4 P 1 21/c 1 14 3,4-Dihydroxybenzoic acid acetonitrile solvate at 120 K Acta Crystallographica Section E, 2007, vol: 63, page: o3289

Is your relevant material missing?

  • We can share our experience running high-throughput calculations based on density functional theory.
  • Alternatively, our machine learning models trained on our large database can predict relevant material properties.

Feel free to contact us if you are interested in a partnership so that we can provide computationally relevant results.
Please email us at:

diracmaterials@gmail.com