Information card for entry 4117105

Structure parameters

• Formula: C27 H63 Cd I O9 Zr2
• Calculated formula: C27 H63 Cd I O9 Zr2
• SMILES: [Zr]123([O]4([Zr]5([O]1([Cd]4(I)([O]5C(C)C)[O]3C(C)C)C(C)C)([O]2C(C)C)(OC(C)C)OC(C)C)C(C)C)(OC(C)C)OC(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: 9.815 ± 0.01 Å
• b: 11.45 ± 0.009 Å
• c: 20.686 ± 0.024 Å
• α: 95.41 ± 0.08°
• β: 99.84 ± 0.09°
• γ: 111.22 ± 0.07°
• Cell volume: 2104 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.13
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No