Information card for entry 2012627

Structure parameters

• Chemical name: 4-aminopyridium 2-chloro-4-nitrobenzoate
• Formula: C12 H10 Cl N3 O4
• Calculated formula: C12 H10 Cl N3 O4
• SMILES: c1(cc[nH+]cc1)N.C(=O)(c1c(cc(N(=O)=O)cc1)Cl)[O-]
• Title of publication: Two-component molecular crystals composed of chloronitrobenzoic acids and 4-aminopyridine
• Authors of publication: Sugiyama, Teruki; Meng, Jiben; Matsuura, Teruo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o242 - o246
• a: 9.923 ± 0.003 Å
• b: 9.527 ± 0.003 Å
• c: 27.337 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2584.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.096
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.137
• 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: No
• Has Fobs: Yes