Information card for entry 2210125

Structure parameters

• Chemical name: 3-nitrophenylanilinium perchlorate–3-nitroaniline (1/1)
• Formula: C12 H13 Cl N4 O8
• Calculated formula: C12 H13 Cl N4 O8
• SMILES: c1(cc(N(=O)=O)ccc1)N.N(=O)(=O)c1cc(ccc1)[NH3+].[O-]Cl(=O)(=O)=O
• Title of publication: A cocrystal of 3-nitrophenylanilinium perchlorate and 3-nitroaniline
• Authors of publication: Bao, Feng; Chen, Ying; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4186 - o4187
• a: 7.9181 ± 0.0003 Å
• b: 30.848 ± 0.002 Å
• c: 6.3894 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560.66 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes