Information card for entry 2226627

Structure parameters

• Chemical name: 4-methylanilinium 3,5-dinitrobenzoate
• Formula: C14 H13 N3 O6
• Calculated formula: C14 H13 N3 O6
• Title of publication: 4-Methylanilinium 3,5-dinitrobenzoate
• Authors of publication: Xu, Rui-jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1574
• a: 19.79 ± 0.004 Å
• b: 7.238 ± 0.0014 Å
• c: 20.473 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2932.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes