Information card for entry 2006187

Structure parameters

• Formula: C9 H7 N O
• Calculated formula: C9 H7 N O
• SMILES: c1(ccccc1)/C(=C/O)C#N
• Title of publication: α-Formylphenylacetonitrile in the Solid State at 220K
• Authors of publication: Clelland, Iain C.; McNab, Hamish; Parsons, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 807 - 809
• a: 8.648 ± 0.004 Å
• b: 11.561 ± 0.008 Å
• c: 8.189 ± 0.004 Å
• α: 90°
• β: 114.43 ± 0.04°
• γ: 90°
• Cell volume: 745.4 ± 0.8 ų
• Cell temperature: 220 ± 0.2 K
• Ambient diffraction temperature: 220 ± 0.2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0922
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No