Information card for entry 2003427

Structure parameters

• Formula: C8 H8 Br2 N2
• Calculated formula: C8 H8 Br2 N2
• SMILES: N#CC1(Br)CCC(CC1)(Br)C#N
• Title of publication: Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes. II. <i>trans</i>-1,4-Dibromo-1,4-cyclohexanedicarbonitrile, C~8~H~8~Br~2~N~2~
• Authors of publication: Echeverria, G.; Punte, G.; Rivero, B. E.; Barón, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 1023 - 1026
• a: 11.92 ± 0.008 Å
• b: 6.885 ± 0.005 Å
• c: 6.457 ± 0.003 Å
• α: 90°
• β: 112.14 ± 0.05°
• γ: 90°
• Cell volume: 490.8 ± 0.6 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.037
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No