Information card for entry 2206552

Structure parameters

• Common name: Nicotinium picrate
• Chemical name: Nicotinium picrate
• Formula: C12 H8 N4 O9
• Calculated formula: C12 H8 N4 O9
• SMILES: O=C(O)c1ccc[nH+]c1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Nicotinium picrate
• Authors of publication: K. Anitha; S. Athimoolam; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2556 - o2558
• a: 8.063 ± 0.003 Å
• b: 8.08 ± 0.003 Å
• c: 12.03 ± 0.005 Å
• α: 93.27 ± 0.03°
• β: 95.87 ± 0.04°
• γ: 113.46 ± 0.03°
• Cell volume: 711.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes