Information card for entry 2211690

Structure parameters

• Chemical name: 2-benzylmalononitrile
• Formula: C10 H8 N2
• Calculated formula: C10 H8 N2
• SMILES: c1ccccc1CC(C#N)C#N
• Title of publication: 2-Benzylmalononitrile
• Authors of publication: Yan-Ping Luo; Hong-Bin Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5369 - o5370
• a: 5.8391 ± 0.0013 Å
• b: 15.145 ± 0.004 Å
• c: 9.807 ± 0.002 Å
• α: 90°
• β: 99.27 ± 0.005°
• γ: 90°
• Cell volume: 855.9 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• 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: 0.102
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes