Information card for entry 4323454

Structure parameters

• Formula: C27 H63 Cl2 O9 Ti2 Y
• Calculated formula: C27 Cl2 O9 Ti2 Y
• SMILES: [Y]123(Cl)(Cl)[O]4([Ti]5([O]1([Ti]4([O]5C(C)C)([O]3C(C)C)(OC(C)C)OC(C)C)C(C)C)([O]2C(C)C)(OC(C)C)OC(C)C)C(C)C
• Title of publication: Synthesis and Characterization of New Alkoxotitanates of Yttrium, Barium, and Copper: Single Crystal X-ray Diffraction Structures of Cl2Y{Ti2(OPri)9}, {Ti(OPri)5}Ba{Ti2(OPri)9}, and ClCu{Ti2(OPri)9}
• Authors of publication: Michael Veith; Sanjay Mathur; Volker Huch
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 2391 - 2399
• a: 21.618 ± 0.014 Å
• b: 9.878 ± 0.005 Å
• c: 19.949 ± 0.013 Å
• α: 90°
• β: 109.51 ± 0.04°
• γ: 90°
• Cell volume: 4015 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections: 0.1931
• Weighted residual factors for significantly intense reflections: 0.1762
• Goodness-of-fit parameter for all reflections: 1.124
• Goodness-of-fit parameter for significantly intense reflections: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No