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 ⇅
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
32197 7102561 C14 H29 N3 Si P -1 2 Titanium complexes with imidazolin-2-iminato ligands. Chemical communications (Cambridge, England), 2004, page: 876
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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