Information card for entry 4064204

Structure parameters

• Formula: C18 H28 Cl2 O4 Ti2
• Calculated formula: C18 H28 Cl2 O4 Ti2
• SMILES: [Ti]123456(Cl)([O]([Ti]789%10%11(Cl)([O]2[C@H](C)C[O]7C)[cH]2[cH]%11[cH]%10[cH]9[cH]82)[C@H](C)C[O]1C)[cH]1[cH]3[cH]4[cH]5[cH]61.[Ti]123456(Cl)([O]([Ti]789%10%11(Cl)([O]2[C@@H](C)C[O]7C)[cH]2[cH]%11[cH]%10[cH]9[cH]82)[C@@H](C)C[O]1C)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Promoting Effect of Calcium Alkoxide on the Protonation of Cp Groups of Cp2TiCl2
• Authors of publication: Sobota, Piotr; Dra̧g-Jarza̧bek, Anna; Utko, Józef; Jerzykiewicz, Lucjan B.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1741
• a: 10.311 ± 0.003 Å
• b: 14.674 ± 0.004 Å
• c: 15.416 ± 0.004 Å
• α: 80.23 ± 0.02°
• β: 72.94 ± 0.02°
• γ: 71.75 ± 0.03°
• Cell volume: 2109.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No