Information card for entry 2108519

Structure parameters

• Formula: C7 H10 N2 O6 S
• Calculated formula: C7 H10 N2 O6 S
• SMILES: S(=O)(=O)(O)[O-].O=N(=O)c1ccc(c([NH3+])c1)C
• 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: 12.8927 ± 0.0002 Å
• b: 4.97471 ± 0.0001 Å
• c: 31.5518 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2023.65 ± 0.07 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes