Information card for entry 2235632

Structure parameters

• Chemical name: <i>N</i>-(4-Methylbenzyl)-3-nitroanilinium chloride
• Formula: C14 H15 Cl N2 O2
• Calculated formula: C14 H15 Cl N2 O2
• SMILES: O=N(=O)c1cc([NH2+]Cc2ccc(cc2)C)ccc1.[Cl-]
• Title of publication: <i>N</i>-(4-Methylbenzyl)-3-nitroanilinium chloride
• Authors of publication: Daković, Marijana; Portada, Tomislav; Ugrinovski, Dora
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2152
• a: 14.2586 ± 0.0007 Å
• b: 13.1416 ± 0.0008 Å
• c: 7.7524 ± 0.0003 Å
• α: 90°
• β: 105.215 ± 0.005°
• γ: 90°
• Cell volume: 1401.73 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0783
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes