Information card for entry 4323456

Structure parameters

• Formula: C30 H70 Ba O10 Ti2
• Calculated formula: C42 H95 Ba O14 Ti3
• SMILES: [Ba]1234([O]5([Ti]6([O]1([Ti]5([O]2C(C)C)(OC(C)C)([O]6C(C)C)OC(C)C)C(C)C)([O]3C(C)C)(OC(C)C)OC(C)C)C(C)C)[O]([Ti]([O]4C(C)C)(OC(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: 11.85 ± 0.002 Å
• b: 13.888 ± 0.003 Å
• c: 18.716 ± 0.004 Å
• α: 86.08 ± 0.03°
• β: 89.15 ± 0.03°
• γ: 83.36 ± 0.03°
• Cell volume: 3052.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections: 0.2228
• Weighted residual factors for significantly intense reflections: 0.215
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No