Information card for entry 2108517

Structure parameters

• Formula: C7 H9 N3 O5
• Calculated formula: C7 H9 N3 O5
• SMILES: c1cc(N(=O)=O)cc([NH3+])c1C.[O-]N(=O)=O
• Title of publication: Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids
• Authors of publication: Medviediev, Volodymyr; Daszkiewicz, Marek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 8.1234 ± 0.0003 Å
• b: 6.6252 ± 0.0002 Å
• c: 8.5799 ± 0.0003 Å
• α: 90°
• β: 98.712 ± 0.003°
• γ: 90°
• Cell volume: 456.44 ± 0.03 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes