Information card for entry 2016497

Structure parameters

• Common name: 4-phenylazoanilinium hydrogen 4-nitrophthalate
• Chemical name: 4-(phenyldiazenyl)anilinium 2-carboxy-4-nitrobenzoate
• Formula: C20 H16 N4 O6
• Calculated formula: C20 H16 N4 O6
• SMILES: N(=Nc1ccccc1)c1ccc([NH3+])cc1.O=C([O-])c1c(cc(N(=O)=O)cc1)C(=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: 12.95 ± 0.003 Å
• b: 7.5571 ± 0.0018 Å
• c: 19.364 ± 0.005 Å
• α: 90°
• β: 100.371 ± 0.005°
• γ: 90°
• Cell volume: 1864.1 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes