Information card for entry 4323982

Structure parameters

• Formula: C79 H176 Ba2 Cd2 O24 Ti4
• Calculated formula: C78 Ba2 Cd2 O24 Ti4
• SMILES: [Ba]1234([O]5([Ti]6([O]([Ti]5([O]16C(C)C)(OC(C)C)(OC(C)C)[O]2C(C)C)C(C)C)(OC(C)C)([O]3C(C)C)OC(C)C)C(C)C)[O]([Cd]1([O]4C(C)C)[O](C(C)C)[Cd]2([O]([Ba]345([O]6([Ti]7([O]([Ti]6([O]37C(C)C)(OC(C)C)(OC(C)C)[O]4C(C)C)C(C)C)(OC(C)C)([O]5C(C)C)OC(C)C)C(C)C)[O]2C(C)C)C(C)C)[O]1C(C)C)C(C)C.Cc1ccccc1
• Title of publication: Synthesis and Spectroscopic Characterization of Novel Heterotermetallic Isopropoxides: X-ray Crystal Structures of ICd{M2(OPri)9} and [{Cd(OPri)3}Ba{M2(OPri)9}]2 (M = Ti, Hf)
• Authors of publication: Michael Veith; Sanjay Mathur; Volker Huch
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 7295 - 7303
• a: 22.677 ± 0.02 Å
• b: 12.603 ± 0.011 Å
• c: 18.996 ± 0.02 Å
• α: 90°
• β: 96.83 ± 0.08°
• γ: 90°
• Cell volume: 5390 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.2216
• Weighted residual factors for significantly intense reflections: 0.2069
• Goodness-of-fit parameter for all reflections: 1.28
• Goodness-of-fit parameter for significantly intense reflections: 1.416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No