Information card for entry 7238225

Structure parameters

• Common name: 2-phenylacetonitrile
• Chemical name: 2-phenylacetonitrile
• Formula: C8 H7 N
• Calculated formula: C8 H7 N
• Title of publication: Directing role of functional groups in selective generation of C‒H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives
• Authors of publication: Nayak, Susanta K.; Sathishkumar, Ranganathan; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3112
• a: 8.134 ± 0.003 Å
• b: 8.783 ± 0.002 Å
• c: 9.412 ± 0.003 Å
• α: 90°
• β: 96.368 ± 0.006°
• γ: 90°
• Cell volume: 668.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No