Information card for entry 2240036

Structure parameters

• Common name: 2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 3,5-dinitrosalicylate
• Chemical name: 2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 2-carboxy-4,6-dinitrophenolate
• Formula: C15 H10 Br N5 O7 S
• Calculated formula: C15 H10 Br N5 O7 S
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.Brc1ccc(c2sc([nH+]n2)N)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: 5.8017 ± 0.0003 Å
• b: 10.1903 ± 0.0005 Å
• c: 15.1592 ± 0.0009 Å
• α: 88.884 ± 0.004°
• β: 82.438 ± 0.005°
• γ: 85.47 ± 0.004°
• Cell volume: 885.62 ± 0.08 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes