Information card for entry 2239193

Structure parameters

• Common name: Tetrachlorocarbene γ-terpinene
• Chemical name: (1<i>S</i>*,3<i>R</i>*,5<i>S</i>*,7<i>S</i>*)-4,4,8,8-Tetrachloro-1-isopropyl-5-methyltricyclo[5.1.0.0^3,5^]octane
• Formula: C12 H16 Cl4
• Calculated formula: C12 H16 Cl4
• SMILES: ClC1(Cl)[C@@H]2C[C@@]3([C@H](C[C@]12C)C3(Cl)Cl)C(C)C.ClC1(Cl)[C@H]2C[C@]3([C@@H](C[C@@]12C)C3(Cl)Cl)C(C)C
• Title of publication: (1<i>S</i>*,3<i>R</i>*,5<i>S</i>*,7<i>S</i>*)-4,4,8,8-Tetrachloro-1-isopropyl-5-methyltricyclo[5.1.0.0^3,5^]octane
• Authors of publication: Turdybekov, Koblandy M.; Ryazantsev, Oleg G.; Atazhanova, Gayane A.; Adekenov, Sergazy M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o417
• a: 10.948 ± 0.0003 Å
• b: 11.8207 ± 0.0003 Å
• c: 10.5027 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.19 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes