Information card for entry 2009112

Structure parameters

• Chemical name: N-(4-Chlorophenyl-N-methylcyanamide
• Formula: C8 H7 Cl N2
• Calculated formula: C8 H7 Cl N2
• SMILES: Clc1ccc(N(C#N)C)cc1
• Title of publication: <i>N</i>-(4-Chlorophenyl)-<i>N</i>-methylcyanamide
• Authors of publication: Cunningham, Ian D.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1833 - 1835
• a: 17.3562 ± 0.0019 Å
• b: 6.0765 ± 0.0006 Å
• c: 15.8695 ± 0.0017 Å
• α: 90°
• β: 98.732 ± 0.004°
• γ: 90°
• Cell volume: 1654.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No