You are not logged in, therefore you can only see 100 materials. Registration is free and unlocks all 40941 materials: Register or Log in

100 results (register for free to see all 40941 materials)

ID (OMDB) ⇅ ID (COD) ⇅ Formula ⇅ Space group H-M ⇅ Space group IT ⇅ Publication details Publisher ↑
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
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
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
30556 2009647 C13 H9 F O2 P 21 21 21 Phenyl 3-fluorobenzoate Acta Crystallographica Section C, 1994, vol: 50, page: 592
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
36980 2010756 C11 H13 N O3 P 21 21 21 19 N-Acetyl-L-phenylalanine Acta Crystallographica Section C, 2000, vol: 56, page: e100
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
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
27297 2004277 C16 H21 N O4 P 1 21 1 4 Structural Investigation of Dihydrooxazinones Acta Crystallographica Section C, 1995, vol: 51, page: 2587
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
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
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
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
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
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
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
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
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
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

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