Information card for entry 8102545

Structure parameters

• Chemical name: (2S,4S,7S)-7,7-Dichloro-4-(1-chloro-1-methyl-ethyl) -1-(2,2,2-trichloro-ethyl)bicyclo[4.1.0]heptane
• Formula: C12 H16 Cl6
• Calculated formula: C12 H16 Cl6
• SMILES: C1([C@H]2C[C@H](CC[C@@]12CC(Cl)(Cl)Cl)C(C)(C)Cl)(Cl)Cl
• Title of publication: Crystal structure of (2S,4S,7S)-7,7-dichloro-4-(1-chloro-1-methyl-ethyl)-1-(2,2,2-trichloroethyl)-bicyclo[4.1.0]heptane, C12H16Cl6
• Authors of publication: Brahim Boualy; Larbi El Firdoussi; Mustapha Ait Ali; Abdallah Karim; Anke Spannenberg
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 631
• a: 6.0742 ± 0.0003 Å
• b: 9.7189 ± 0.0006 Å
• c: 26.7002 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.23 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No