Information card for entry 2108520

Structure parameters

• Formula: C7 H10 I3 N2 O2.5
• Calculated formula: C7 H10 I3 N2 O2.5
• SMILES: I[I-]I.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: 11.2876 ± 0.0003 Å
• b: 13.9536 ± 0.0003 Å
• c: 17.5279 ± 0.0005 Å
• α: 90°
• β: 96.808 ± 0.003°
• γ: 90°
• Cell volume: 2741.23 ± 0.12 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes