Information card for entry 2238483

Structure parameters

• Chemical name: (<i>E</i>)-2-Bromomethyl-3-(<i>o</i>-tolyl)acrylonitrile
• Formula: C11 H10 Br N
• Calculated formula: C11 H10 Br N
• SMILES: c1(ccccc1/C=C(C#N)/CBr)C
• Title of publication: (<i>E</i>)-2-Bromomethyl-3-(<i>o</i>-tolyl)acrylonitrile
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Selvakumar, R.; Bakthadoss, M.; Gunasekaran, B.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1367
• a: 7.5473 ± 0.0008 Å
• b: 11.7362 ± 0.001 Å
• c: 11.5228 ± 0.0011 Å
• α: 90°
• β: 96.436 ± 0.003°
• γ: 90°
• Cell volume: 1014.22 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes