Information card for entry 2006079

Structure parameters

• Formula: C10 H11 Br2 N
• Calculated formula: C10 H11 Br2 N
• SMILES: BrC1(Br)C(/C=C/C#N)C21CCCC2
• Title of publication: (<i>E</i>)-3-(2,2-Dibromospiro[2.4]heptan-1-yl)propenenitrile
• Authors of publication: Banwell, M. G.; Hockless, D. C. R.; Wu, A. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 504 - 506
• a: 12.268 ± 0.002 Å
• b: 7.52 ± 0.002 Å
• c: 12.338 ± 0.002 Å
• α: 90°
• β: 91.86 ± 0.01°
• γ: 90°
• Cell volume: 1137.6 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0563
• Goodness-of-fit parameter for all reflections: 1.743
• Goodness-of-fit parameter for significantly intense reflections: 2.107
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No