Information card for entry 2240035

Structure parameters

• Common name: 5-(4-Bromophenyl)-1,3,4-thiadiazol-2-amine‒4-nitrobenzoic acid (1/1)
• Chemical name: 5-(4-Bromophenyl)-1,3,4-thiadiazol-2-amine‒4-nitrobenzoic acid (1/1)
• Formula: C15 H11 Br N4 O4 S
• Calculated formula: C15 H11 Br N4 O4 S
• SMILES: Brc1ccc(c2sc(nn2)N)cc1.OC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Crystal structures of the co-crystalline adduct 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine‒4-nitrobenzoic acid (1/1) and the salt 2-amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 2-carboxy-4,6-dinitrophenolate
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 294 - 297
• a: 8.5205 ± 0.0006 Å
• b: 12.0394 ± 0.0007 Å
• c: 31.4321 ± 0.0018 Å
• α: 90°
• β: 92.982 ± 0.006°
• γ: 90°
• Cell volume: 3220 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes