Information card for entry 4306056

Structure parameters

• Formula: C30 H70 Ca4 Cl4 O21 Ti2
• Calculated formula: C30 H70 Ca4 Cl4 O21 Ti2
• SMILES: [Ti]1234([O]5678[Ca]9%10%11%12%13(Cl)[O]1([Ca]1%14%15%165(Cl)[O]2(CC[O]1C)[Ca]125%177([O]4(CC[O]1C)[Ca]1478([O]3%10CC[O]1C)(Cl)[O]2([Ti]6([O]%114CC[O]7C)([O]%14%17CC[O]%15C)([O]%12%16CC[O]%13C)OCCOC)CC[O]5C)Cl)CC[O]9C)OCCOC
• Title of publication: Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and Zirconocene. New Opportunities
• Authors of publication: Piotr Sobota; Józef Utko; Łukasz John; Lucjan B. Jerzykiewicz; Anna Drág-Jarzábek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7939 - 7941
• a: 10.716 ± 0.004 Å
• b: 11.923 ± 0.005 Å
• c: 12.384 ± 0.005 Å
• α: 107.03 ± 0.02°
• β: 115.23 ± 0.03°
• γ: 102.48 ± 0.02°
• Cell volume: 1257.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No