Information card for entry 7003811

Structure parameters

• Formula: C28 H39 B3 Zr
• Calculated formula: C28 H39 B3 Zr
• SMILES: [Zr]1234567([H][BH]([H]1)c1ccccc1)([H][BH]([H]3)c1ccccc1)([H][BH]([H]6)c1ccccc1)[c]1([c]7([c]4([c]5([c]21C)C)C)C)C
• Title of publication: Novel μ3-oxo complexes prepared from Cp*Zr(BH3R)3 (R = H, CH3) and B(C6F5)3 in diethyl ether
• Authors of publication: Liu, Fu-Chen; Yang, Chien-Chan; Chen, Shou-Chon; Lee, Gene-Hsian; Peng, Shie-Ming
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3599 - 3604
• a: 8.8868 ± 0.0001 Å
• b: 14.7203 ± 0.0002 Å
• c: 20.4718 ± 0.0003 Å
• α: 90°
• β: 91.1669 ± 0.0005°
• γ: 90°
• Cell volume: 2677.49 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No