Information card for entry 2206797

Structure parameters

• Chemical name: 3,5-Dichloro-N-(4-fluorobenzylidene)aniline
• Formula: C13 H8 Cl2 F N
• Calculated formula: C13 H8 Cl2 F N
• SMILES: Clc1cc(Cl)cc(/N=C/c2ccc(F)cc2)c1
• Title of publication: 3,5-Dichloro-<i>N</i>-(4-fluorobenzylidene)aniline
• Authors of publication: Wang, Xin; Zhang, Shu-Ping; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3071 - o3072
• a: 14.1311 ± 0.0007 Å
• b: 3.8481 ± 0.0002 Å
• c: 22.0365 ± 0.0011 Å
• α: 90°
• β: 94.752 ± 0.001°
• γ: 90°
• Cell volume: 1194.18 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes