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 ⇅
22935 2230093 C15 H15 Hf P 63/m 176 Tris(\h^5^-cyclopentadienyl)hafnium(III) Acta Crystallographica Section E, 2011, vol: 67, page: m629
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
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
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
19840 2207459 C3 H10 As I P n m a 62 Trimethylarsonium iodide Acta Crystallographica Section E, 2005, vol: 61, page: o4229
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
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
34367 4100438 C11 H12 O4 P 21 21 21 19 Journal of the American Chemical Society, 2005
36980 2010756 C11 H13 N O3 P 21 21 21 19 N-Acetyl-L-phenylalanine Acta Crystallographica Section C, 2000, vol: 56, page: e100
36532 4064554 C10 H15 Bi Br2 P 21 21 21 19 Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study Organometallics, 2011, vol: 30, page: 2844
18721 7205237 C H3 N5 P 21 21 21 19 Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior CrystEngComm, 2011, vol: 13, page: 99
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
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
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
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
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
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
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
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
32702 2226811 C11 H10 Cl N P 1 21/c 1 14 4-Chloro-2,5-dimethylquinoline Acta Crystallographica Section E, 2010, vol: 66, page: o2020
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
33101 2017198 C11 H11 N3 O2 P 1 21/c 1 14 4-Aminopyridinium 4-aminobenzoate dihydrate and 4-aminopyridinium nicotinate Acta Crystallographica Section C, 2009, vol: 65, page: o361
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
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
27506 2202134 C14 H28 Br2 P 1 21/n 1 14 1,14-Dibromotetradecane Acta Crystallographica Section E, 2003, vol: 59, page: o708
27828 7151651 C17 H13 N O3 P 1 21/c 1 14 A novel synthesis of oxazolidine-2,4-diones via an efficient fixation of CO2 with 3-aryl-2-alkynamides. Organic & biomolecular chemistry, 2011, vol: 9, page: 105
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
31655 2213742 C12 H11 N O2 P 1 21/n 1 14 1-(5-Methyl-3-phenylisoxazol-4-yl)ethanone Acta Crystallographica Section E, 2007, vol: 63, page: o3010
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
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
30131 2236287 C10 H10 Br2 N2 P 1 21/c 1 14 Redetermination of 2,2'-bipyridine-1,1'-diium dibromide Acta Crystallographica Section E, 2012, vol: 68, page: o3033
30206 4104438 C12 H10 O4 P 1 21/n 1 14 Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the \p-\p Interactions Journal of the American Chemical Society, 2009, vol: 131, page: 7247
30589 2239111 C12 H8 N2 O2 P 1 21/n 1 14 1-Nitro-9H-carbazole Acta Crystallographica Section E, 2014, vol: 70, page: o28
30583 2206308 C14 H10 N2 P 1 21/a 1 14 4-(2-Naphthyl)pyrimidine Acta Crystallographica Section E, 2005, vol: 61, page: o2256
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
1750 4020934 C16 H16 Se4 P 1 21/c 1 14 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization Journal of Organic Chemistry, 2004, vol: 69, page: 2945
33458 2217503 C14 H7 N3 O3 P 1 21/n 1 14 3-(2-Nitrophenoxy)phthalonitrile Acta Crystallographica Section E, 2008, vol: 64, page: o356
2186 4021059 C13 H10 N4 O P 1 21/c 1 14 Cocyclotrimerization of 6-Alkynylpurines with \a,\w-Diynes as a Novel Approach to Biologically Active 6-Arylpurines Journal of Organic Chemistry, 2004, vol: 69, page: 9224
34419 2200318 C18 H16 Cu N2 O4 P 1 21/a 1 14 Bisaquabis(8-hydroxyquinolinato-N,O)copper(II) Acta Crystallographica Section E, 2001, vol: 57, page: m251
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
14418 4028145 C14 H12 N2 O3 P 1 21/c 1 14 Stereospecific Suzuki, Sonogashira, and Negishi Coupling Reactions of N-Alkoxyimidoyl Iodides and Bromides Journal of Organic Chemistry, 2013, vol: 78, page: 3676
13412 4023262 C15 H11 N3 O S P 1 21/c 1 14 A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR' Journal of Organic Chemistry, 2008, vol: 73, page: 1386
4716 7151889 C12 H10 N4 P 1 21/c 1 14 N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides Organic & Biomolecular Chemistry, 2011, vol: 9, page: 4671
12685 2310116 C2 H6 O6 P 1 21/c 1 14 Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments Acta Crystallographica Section A, 2014, vol: 70, page: 72
3510 1518655 C13 H10 N2 O2 S P 1 21/c 1 14 Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent. Organic letters, 2015, vol: 17, page: 660
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
33301 2224129 C10 H10 N4 O3 C 1 2 1 5 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one Acta Crystallographica Section E, 2009, vol: 65, page: o3039
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
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

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