Information card for entry 4302650

Structure parameters

• Formula: C24 H60 Ca2 Cl2 N6 O6 Ti
• Calculated formula: C24 H60 Ca2 Cl2 N6 O6 Ti
• SMILES: [Ti]1234([O]5[Ca]67(Cl)([O]1CC[N]6(C)C)([O]2CC[N]7(C)C)[N](CC5)(C)C)[O]1[Ca]25(Cl)([O]3CC[N]2(C)C)([O]4CC[N]5(C)C)[N](CC1)(C)C
• Title of publication: Cyclopentadienyl/Alkoxo Ligand Exchange in Group 4 Metallocenes: A Convenient Route to Heterometallic Species
• Authors of publication: Piotr Sobota; Anna Drąg-Jarząbek; Łukasz John; Józef Utko; Lucjan B. Jerzykiewicz; Marek Duczmal
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6584 - 6593
• a: 19.723 ± 0.006 Å
• b: 19.723 ± 0.006 Å
• c: 9.562 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3720 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No