Information card for entry 2108518

Structure parameters

• Formula: C7 H9 Cl N2 O2
• Calculated formula: C7 H9 Cl N2 O2
• SMILES: [Cl-].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: 7.9756 ± 0.0001 Å
• b: 7.9803 ± 0.0001 Å
• c: 28.2986 ± 0.0003 Å
• α: 84.468 ± 0.001°
• β: 84.229 ± 0.001°
• γ: 89.897 ± 0.001°
• Cell volume: 1783.61 ± 0.04 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes