Information card for entry 2217828

Structure parameters

• Chemical name: 3,8-Bis(4-chlorophenyl)-4,7-dimethyltricyclo[4.2.2.0^2,5^]deca-3,7-diene
• Formula: C24 H22 Cl2
• Calculated formula: C24 H22 Cl2
• SMILES: Clc1ccc(C2=C([C@H]3[C@@H]2[C@H]2C(=C([C@@H]3CC2)C)c2ccc(Cl)cc2)C)cc1.Clc1ccc(C2=C([C@@H]3[C@H]2[C@@H]2C(=C([C@H]3CC2)C)c2ccc(Cl)cc2)C)cc1
• Title of publication: 3,8-Bis(4-chlorophenyl)-4,7-dimethyltricyclo[4.2.2.0^2,5^]deca-3,7-diene
• Authors of publication: Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o545
• a: 8.3389 ± 0.0007 Å
• b: 21.2224 ± 0.0012 Å
• c: 11.6074 ± 0.0013 Å
• α: 90°
• β: 103.732 ± 0.007°
• γ: 90°
• Cell volume: 1995.5 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes