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 ⇅
22620 2221205 C8 H5 Cl N2 P 1 21/n 1 14 2-Chloroquinoxaline Acta Crystallographica Section E, 2009, vol: 65, page: o455
27506 2202134 C14 H28 Br2 P 1 21/n 1 14 1,14-Dibromotetradecane Acta Crystallographica Section E, 2003, vol: 59, page: o708
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
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
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
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
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
36980 2010756 C11 H13 N O3 P 21 21 21 19 N-Acetyl-L-phenylalanine Acta Crystallographica Section C, 2000, vol: 56, page: e100
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
34367 4100438 C11 H12 O4 P 21 21 21 19 Journal of the American Chemical Society, 2005
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
30556 2009647 C13 H9 F O2 P 21 21 21 Phenyl 3-fluorobenzoate Acta Crystallographica Section C, 1994, vol: 50, page: 592
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
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
22935 2230093 C15 H15 Hf P 63/m 176 Tris(\h^5^-cyclopentadienyl)hafnium(III) Acta Crystallographica Section E, 2011, vol: 67, page: m629
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
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

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