Information card for entry 2016498

Structure parameters

• Common name: 4-(phenylazo)anilinium hydrogen 5-nitroisophthalate monohydrate
• Chemical name: 4-(phenyldiazenyl)anilinium 3-carboxy-5-nitrobenzoate monohydrate
• Formula: C20 H18 N4 O7
• Calculated formula: C20 H18 N4 O7
• SMILES: N(=Nc1ccccc1)c1ccc([NH3+])cc1.[O-]C(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O
• Title of publication: The 1:1 proton-transfer compounds of 4-(phenyldiazenyl)aniline (aniline yellow) with 3-nitrophthalic, 4-nitrophthalic and 5-nitroisophthalic acids
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Young, David J.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o123 - o127
• a: 14.0965 ± 0.0015 Å
• b: 6.7602 ± 0.0007 Å
• c: 43.091 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4106.4 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes