Information card for entry 2010160

Structure parameters

• Chemical name: 4,4,8,8-tetrabromo-1,3,5,7-tetramethyl-cis-transoid-cis-tricyclo- [5,1,0,0,3,5]octane
• Formula: C12 H16 Br4
• Calculated formula: C12 H16 Br4
• SMILES: C[C@]12C[C@@]3(C)C([C@]3(C[C@@]2(C1(Br)Br)C)C)(Br)Br
• Title of publication: Three polyhalogenated tricyclo[5.1.0.0^3,5^]octane compounds
• Authors of publication: Lynch, V. M.; Baran Jr, 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: 17.177 ± 0.009 Å
• b: 6.426 ± 0.002 Å
• c: 14.516 ± 0.004 Å
• α: 90°
• β: 120.74 ± 0.03°
• γ: 90°
• Cell volume: 1377.1 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0391
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No