Information card for entry 2010159

Structure parameters

• Chemical name: 4,4,8,8-tetrachloro-1,3,5,7-tetramethyl-cis-transoid-cis- tricyclo[5.1.0.0^3,5^]octane
• Formula: C12 H16 Cl4
• Calculated formula: C12 H16 Cl4
• SMILES: C[C@]12C[C@@]3(C)C([C@]3(C[C@@]2(C1(Cl)Cl)C)C)(Cl)Cl
• 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: 6.436 ± 0.004 Å
• b: 6.954 ± 0.003 Å
• c: 14.85 ± 0.009 Å
• α: 90°
• β: 100.33 ± 0.05°
• γ: 90°
• Cell volume: 653.9 ± 0.6 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 ± 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: 0.0275
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0333
• Goodness-of-fit parameter for significantly intense reflections: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No