Information card for entry 2231070

Structure parameters

• Chemical name: 2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride
• Formula: C14 H15 Cl N2 O4
• Calculated formula: C14 H15 Cl N2 O4
• SMILES: Oc1cc(N(=O)=O)ccc1[NH2+]Cc1ccc(OC)cc1.[Cl-]
• Title of publication: 2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride
• Authors of publication: Boulcina, Raouf; Fantazi, Boubakeur; Bouacida, Sofiane; Roisnel, Thierry; Debache, Abdelmadjid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2164 - o2165
• a: 32.1166 ± 0.0009 Å
• b: 7.4888 ± 0.0002 Å
• c: 13.0907 ± 0.0004 Å
• α: 90°
• β: 108.655 ± 0.002°
• γ: 90°
• Cell volume: 2983.09 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes