Information card for entry 2019127

Structure parameters

• Chemical name: 2-Amino-5-(4-bromophenyl)-1,2,4-thiadiazol-3-ium 3,5-dinitrobenzoate
• Formula: C15 H10 Br N5 O6 S
• Calculated formula: C15 H10 Br N5 O6 S
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.Brc1ccc(c2sc([nH+]n2)N)cc1
• Title of publication: Molecular cocrystals of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine: hydrogen bonding in the structures of the 1:1 adduct with 2-(naphthalen-2-yloxy)acetic acid and the salt with 3,5-dinitrobenzoic acid
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1034 - 1038
• a: 7.5815 ± 0.0006 Å
• b: 7.6164 ± 0.0007 Å
• c: 29.846 ± 0.002 Å
• α: 90°
• β: 91.444 ± 0.007°
• γ: 90°
• Cell volume: 1722.9 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes