Information card for entry 4345305

Structure parameters

• Formula: C21 H29 Cl O4 Ti2
• Calculated formula: C21 H29 Cl O4 Ti2
• SMILES: [Ti]123456789([O]([Ti]%10%11%12%13%14(Cl)([O]1CC[O]%10C)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)CCOC)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 19.52 ± 0.007 Å
• b: 14.47 ± 0.005 Å
• c: 7.4736 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111 ± 1.2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No