Information card for entry 4117106

Structure parameters

• Formula: C72 H168 Ba2 Cd2 O24 Zr4
• Calculated formula: C72 Ba2 Cd2 O24 Zr4
• SMILES: [Ba]123([O]4([Zr]5([O]([Zr]4([O]5C(C)C)(OC(C)C)(OC(C)C)[O]1C(C)C)C(C)C)(OC(C)C)([O]2C(C)C)OC(C)C)C(C)C)[O]([Cd]1([O]3C(C)C)[O](C(C)C)[Cd]2([O]([Ba]34([O]5([Zr]6([O]([Zr]5([O]6C(C)C)(OC(C)C)(OC(C)C)[O]3C(C)C)C(C)C)(OC(C)C)([O]4C(C)C)OC(C)C)C(C)C)[O]2C(C)C)C(C)C)[O]1C(C)C)C(C)C
• Title of publication: Designed Synthesis and Molecular Structure of the First Heterotermetallic Alkoxide
• Authors of publication: Michael Veith; Sanjay Mathur; Volker Huch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 903 - 904
• a: 23.198 ± 0.02 Å
• b: 12.937 ± 0.011 Å
• c: 19.331 ± 0.02 Å
• α: 90°
• β: 97.3 ± 0.08°
• γ: 90°
• Cell volume: 5754 ± 9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections: 0.2433
• Weighted residual factors for significantly intense reflections: 0.2211
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No