Information card for entry 4345300

Structure parameters

• Formula: C35 H56 Al Cl6 Fe O10 Ti3
• Calculated formula: C35 H56 Al Cl6 Fe O10 Ti3
• SMILES: [Ti]123456(Cl)([cH]7[cH]1[cH]2[cH]3[cH]47)[O]([Al]123([O]6CC[O]1C)[O]([Ti]14678(Cl)([cH]9[cH]1[cH]4[cH]6[cH]79)[O]3CC[O]8C)CC[O]2C)CC[O]5C.[Fe](Cl)(Cl)(Cl)[Cl-].[Ti]123456789([OH]CC[O]1C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Impact of Group 13 Metals on Cp2TiCl2 Reduction and Structural Characterization of Resulting Compounds
• Authors of publication: Petrus, Rafał; Utko, Józef; Lis, Tadeusz; Sobota, Piotr
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 13.212 ± 0.003 Å
• b: 24.938 ± 0.007 Å
• c: 27.221 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8969 ± 4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No