Information card for entry 2231491

Structure parameters

• Chemical name: 2,4,6-Trimethylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1)
• Formula: C22 H21 N3 O8
• Calculated formula: C22 H21 N3 O8
• SMILES: [nH+]1c(cc(cc1C)C)C.O=N(=O)c1ccc(cc1)C(=O)O.O=N(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: 2,4,6-Trimethylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1)
• Authors of publication: Abbasi, Muhammad Athar; Nazir, Kenneth; Akkurt, Mehmet; Aziz-ur-Rehman; Khan, Islam Ullah; Mustafa, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2375
• a: 14.4061 ± 0.0015 Å
• b: 8.4461 ± 0.001 Å
• c: 36.787 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4476.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes