Information card for entry 8102669

Structure parameters

• Chemical name: N-(2,4-dichlorobenzyl)-4-nitroaniline
• Formula: C13 H10 Cl2 N2 O2
• Calculated formula: C13 H10 Cl2 N2 O2
• SMILES: Clc1cc(Cl)c(CNc2ccc(cc2)N(=O)=O)cc1
• Title of publication: Crystal structure of N-(2,4-dichlorobenzyl)-4-nitroaniline, C13H10Cl2N2O2
• Authors of publication: Heng-Yu Qian; He-Ping Li; Zhi-Gang Yin; Chun-Xia Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 253
• a: 10.4862 ± 0.0013 Å
• b: 15.742 ± 0.003 Å
• c: 8.0034 ± 0.0016 Å
• α: 90°
• β: 91.688 ± 0.013°
• γ: 90°
• Cell volume: 1320.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1136
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No