Information card for entry 8102148

Structure parameters

• Chemical name: N-(4-chlorophenyl)-2-cyanoacetamide
• Formula: C9 H7 Cl N2 O
• Calculated formula: C9 H7 Cl N2 O
• SMILES: Clc1ccc(NC(=O)CC#N)cc1
• Title of publication: Crystal structure of N-(4-chlorophenyl)-2-cyanoacetamide, C~9~H~7~ClN~2~O
• Authors of publication: Staples, Richard J.; Vidnovio, Nicholas
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 269 - 270
• a: 5.542 ± 0.003 Å
• b: 18.677 ± 0.01 Å
• c: 8.723 ± 0.005 Å
• α: 90°
• β: 102.868 ± 0.009°
• γ: 90°
• Cell volume: 880.2 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No