Information card for entry 8103118

Structure parameters

• Chemical name: 2-Chloro-5-fluoro-N-(4-fluorophenyl)benzamide, C~13~H~8~ClF~2~NO
• Formula: C13 H8 Cl F2 N O
• Calculated formula: C13 H8 Cl F2 N O
• SMILES: Clc1c(C(=O)Nc2ccc(F)cc2)cc(F)cc1
• Title of publication: Crystal structure of 2-chloro-5-fluoro-N-(4-fluorophenyl)benzamide, C13H8ClF2NO
• Authors of publication: Qin Huang; Chuang Zhang; Xiaoping Rao; Li-Hong Diao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 145
• a: 5.0624 ± 0.0007 Å
• b: 8.6997 ± 0.0008 Å
• c: 13.5339 ± 0.0013 Å
• α: 77.524 ± 0.001°
• β: 87.022 ± 0.002°
• γ: 84.251 ± 0.002°
• Cell volume: 578.77 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No