Information card for entry 1519204

Structure parameters

• Formula: C31 H43 Cl3 O2 Si Ti2
• Calculated formula: C31 H43 Cl3 O2 Si Ti2
• SMILES: [Ti]1234(Cl)(Cl)(O[Ti]56789%10%11%12(Cl)([cH]%13[cH]8[cH]7[cH]6[cH]5%13)[c]56[c]7%12[cH]%11[cH]%10[c]95[C@@]5(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H]6CCC7)C5)C)[cH]5[cH]1[cH]2[cH]3[cH]45.[Ti]1234(Cl)(Cl)(O[Ti]56789%10%11%12(Cl)([cH]%13[cH]8[cH]7[cH]6[cH]5%13)[c]56[c]7%12[cH]%11[cH]%10[c]95[C@]5(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H]6CCC7)C5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: C31H43Cl3O2SiTi2
• Authors of publication: Whitby, Richard J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1998
• Pages of publication: 770
• a: 11.0393 ± 0.0001 Å
• b: 10.775 ± 0.0001 Å
• c: 27.2532 ± 0.0004 Å
• α: 90°
• β: 97.606 ± 0.001°
• γ: 90°
• Cell volume: 3213.2 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.6875 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No