Information card for entry 2017342

Structure parameters

• Chemical name: 4-(phenyldiazenyl)aniline‒3,5-dinitrobenzoic acid (1/2)
• Formula: C26 H19 N7 O12
• Calculated formula: C26 H19 N7 O12
• Title of publication: Proton transfer <i>versus</i> nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Young, David J.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o543 - o548
• a: 8.2048 ± 0.0007 Å
• b: 8.8859 ± 0.0007 Å
• c: 11.5802 ± 0.0009 Å
• α: 112.292 ± 0.008°
• β: 92.56 ± 0.007°
• γ: 114.072 ± 0.008°
• Cell volume: 693.09 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes