Information card for entry 2015561

Structure parameters

• Chemical name: 2-Benzyl-3-(2-bromophenyl)propiononitrile
• Formula: C16 H14 Br N
• Calculated formula: C16 H14 Br N
• SMILES: N#CC(Cc1c(Br)cccc1)Cc1ccccc1
• Title of publication: Hydrogen-bonded chains in racemic 2-benzyl-3-(2-bromophenyl)propiononitrile and hydrogen-bonded sheets in methyl 2-benzyl-2-cyano-3-phenylpropionate
• Authors of publication: Calderón, Guillermo; Jaramillo-Gómez, Luz Marina; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o583 - o586
• a: 9.7924 ± 0.0002 Å
• b: 14.8921 ± 0.0002 Å
• c: 10.0937 ± 0.0002 Å
• α: 90°
• β: 113.392 ± 0.002°
• γ: 90°
• Cell volume: 1350.98 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes