Information card for entry 2015376

Structure parameters

• Chemical name: 2-Formylbenzonitrile
• Formula: C8 H5 N O
• Calculated formula: C8 H5 N O
• SMILES: O=Cc1c(cccc1)C#N
• Title of publication: 2-Formylbenzonitrile
• Authors of publication: Britton, Doyle; Cramer, Christopher J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o307 - o309
• a: 3.7889 ± 0.0009 Å
• b: 15.58 ± 0.004 Å
• c: 10.759 ± 0.003 Å
• α: 90°
• β: 93.73 ± 0.03°
• γ: 90°
• Cell volume: 633.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.051
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes