Information card for entry 2010161

Structure parameters

• Chemical name: 4,8-dibromo-1,3,5,7-tetramethyl-cis-transoid-cis-tricyclo[5.1.0.0^3,5^]octane
• Formula: C12 H18 Br2
• Calculated formula: C12 H18 Br2
• SMILES: BrC1[C@]2([C@]1(C)C[C@]1([C@](C2)(C)C1Br)C)C
• Title of publication: Three polyhalogenated tricyclo[5.1.0.0^3,5^]octane compounds
• Authors of publication: Lynch, V. M.; Baran, J. R.; Lagow, R. J.; Davis, Brian E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1765 - 1768
• a: 6.43 ± 0.002 Å
• b: 13.437 ± 0.004 Å
• c: 7.804 ± 0.002 Å
• α: 90°
• β: 113.55 ± 0.02°
• γ: 90°
• Cell volume: 618.1 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0346
• Goodness-of-fit parameter for significantly intense reflections: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No