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 ⇅
25517 8103379 C20 H17 N O P 1 21 1 4 Crystal structure of 2-((benzhydrylimino)methyl)phenol, C20H17NO Zeitschrift f\"ur Kristallographie - New Crystal Structures, 2012, vol: 227, page: 249
609 4060240 C20 H14 O10 W2 P -1 2 Organometallics, 2004
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
3816 1542992 C19 H18 N2 O7 P -1 2 Stereocontrolled (Me3Si)3SiH-Mediated Radical and Ionic Hydride Transfer in Synthesis of 2,3,5-Trisubstituted THF. Organic letters, 2016, vol: 18, page: 1542
30849 4108393 C18 H24 O5 P -1 2 Intermolecular Rhodium-Catalyzed [3+2+2] Carbocyclization of Alkenylidenecyclopropanes with Activated Alkynes: Regio- and Diastereoselective Construction of cis-Fused Bicycloheptadienes Journal of the American Chemical Society, 2008, vol: 130, page: 12838
29442 2232541 C18 H22 O6 P -1 2 rac-syn-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate Acta Crystallographica Section E, 2011, vol: 67, page: o2977
28507 2207364 C18 H18 N6 S2 P -1 2 2,3-Bis(1-methyl-1H-imidazol-2-ylsulfanylmethyl)quinoxaline Acta Crystallographica Section E, 2005, vol: 61, page: o3939
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
27388 2234180 C17 H20 N2 O3 P -1 2 4-Nitro-2-{[(tricyclo[3.3.1.1^3,7^]decan-1-yl)iminiumyl]methyl}phenolate Acta Crystallographica Section E, 2012, vol: 68, page: o1221
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
28644 7205226 C17 H12 Ag2 O11 P -1 2 Coordination polymers of flexible tetracarboxylic acids with metal ions. II. Supramolecular assemblies of 5,5′-methylene- and 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with d-transition metals CrystEngComm, 2011, vol: 13, page: 350
27297 2004277 C16 H21 N O4 P 1 21 1 4 Structural Investigation of Dihydrooxazinones Acta Crystallographica Section C, 1995, vol: 51, page: 2587
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
12590 2235621 C16 H16 N2 O4 P -1 2 Butane-1,4-diyl bis(pyridine-3-carboxylate) Acta Crystallographica Section E, 2012, vol: 68, page: o2007
25475 7218268 C16 H12 O2 S9 P -1 2 A structural investigation of novel thiophene-functionalized BEDT-TTF donors for application as organic field-effect transistors CrystEngComm, 2014, vol: 16, page: 10235
18923 7224993 C16 H10 N6 S4 P -1 2 A sulfur-rich \p-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt CrystEngComm, 2016, vol: 18, page: 3925
3924 1508656 C15 H19 N3 O2 P 1 21 1 4 Site-selective hydrogen-bonding-induced fluorescence quenching of highly solvatofluorochromic GFP-like chromophores. Organic letters, 2012, vol: 14, page: 5034
22935 2230093 C15 H15 Hf P 63/m 176 Tris(\h^5^-cyclopentadienyl)hafnium(III) Acta Crystallographica Section E, 2011, vol: 67, page: m629
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
20218 2240794 C14 H9 Br4 N P 1 21 1 4 Crystal structure of 1,3,6,8-tetrabromo-9-ethyl-9H-carbazole Acta Crystallographica Section E, 2015, vol: 71, page: o373
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
32197 7102561 C14 H29 N3 Si P -1 2 Titanium complexes with imidazolin-2-iminato ligands. Chemical communications (Cambridge, England), 2004, page: 876
27506 2202134 C14 H28 Br2 P 1 21/n 1 14 1,14-Dibromotetradecane Acta Crystallographica Section E, 2003, vol: 59, page: o708
1459 4029451 C14 H23 N O5 P 1 21 1 4 Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of \b-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium. The Journal of organic chemistry, 2014, vol: 79, page: 5287
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
30583 2206308 C14 H10 N2 P 1 21/a 1 14 4-(2-Naphthyl)pyrimidine Acta Crystallographica Section E, 2005, vol: 61, page: o2256
30556 2009647 C13 H9 F O2 P 21 21 21 Phenyl 3-fluorobenzoate Acta Crystallographica Section C, 1994, vol: 50, page: 592
24447 2011802 C13 H14 O5 P 1 21 1 4 Three 1,6-anhydro-\b-D-glycopyranose derivatives Acta Crystallographica Section C, 2001, vol: 57, page: 298
19941 2215126 C13 H14 O S P -1 2 3-Butyl-1H-isochromene-1-thione Acta Crystallographica Section E, 2007, vol: 63, page: o3708
24877 2202495 C13 H14 N4 O5 P -1 2 4-Dimethylaminopyridinium 2,4-dinitrophenolate: supramolecular aggregation through N---H···O, C---H···O, C---H···\p and \p--\p interactions Acta Crystallographica Section E, 2003, vol: 59, page: o1383
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
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
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
24868 2014062 C12 H17 N S P 1 21 1 4 (R)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine and rac-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine: chains built from N---H···S and C---H···\p(arene) hydrogen bonds Acta Crystallographica Section C, 2004, vol: 60, page: o346
21673 7218924 C12 H13 N O4 P -1 2 Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses CrystEngComm, 2015, vol: 17, page: 904
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
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
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
3085 4025765 C11 H16 O5 P -1 2 Stereoselective \a,\a'-Annelation Reactions of 1,3-Dioxan-5-ones Journal of Organic Chemistry, 2010, vol: 75, page: 7461
36980 2010756 C11 H13 N O3 P 21 21 21 19 N-Acetyl-L-phenylalanine Acta Crystallographica Section C, 2000, vol: 56, page: e100
34367 4100438 C11 H12 O4 P 21 21 21 19 Journal of the American Chemical Society, 2005
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
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
28609 7008472 C10 H21 B10 Co P -1 2 The synthesis and characterisation of 4,1,2-MC2B10 metallacarboranes. Dalton transactions (Cambridge, England : 2003), 2005, page: 1842
22475 2001686 C10 H16 N4 Se3 P 1 21 1 4 Structures of 2,3-diethyl-6,7-dihydro-5H-2a\l^4^-selena-2,3,4a,7a-tetraazacyclopent[cd]indene-1(2H),4(3H)-diselone and 1,4-bis(ethylimino)-5,6-dihydro-2,2a\l^4^,3-triselena-4a,6a-diazacyclopenta[cd]pentalene Acta Crystallographica Section C, 1993, vol: 49, page: 917
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
32522 7106864 C10 H13 N O P 1 21 1 4 An organogel formed from a cyclic b-aminoalcohol Chem.Commun., 2011, vol: 47, page: 10746
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
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
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

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