Information card for entry 4507777

Structure parameters

• Formula: C7 H9 Cl N2 O2
• Calculated formula: C7 H9 Cl N2 O2
• SMILES: [Cl-].[Cl-].O=N(=O)c1cc(c([NH3+])cc1)C
• Title of publication: Elementary Graph-Set Descriptors in Crystal Structure Comparison of 2-Methyl-4-Nitroanilinium Hexachloridostannate(IV), Bromide and Two Noncentrosymmertic Chlorides. X-Ray, Vibrational and Theoretical Studies
• Authors of publication: Daszkiewicz, Marek
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2277
• a: 8.042 ± 0.0003 Å
• b: 8.042 ± 0.0003 Å
• c: 28.3749 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.11 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No