Information card for entry 7003812

Structure parameters

• Formula: C10 H27 B3 Zr
• Calculated formula: C10 H27 B3 Zr
• SMILES: [Zr]1234567([H][BH2][H]1)([H][BH2][H]4)([H][BH2][H]7)[c]1([c]5([c]6([c]2([c]31C)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: 7.0619 ± 0.0008 Å
• b: 8.4186 ± 0.0009 Å
• c: 13.4982 ± 0.0015 Å
• α: 84.077 ± 0.002°
• β: 88.589 ± 0.002°
• γ: 66.427 ± 0.002°
• Cell volume: 731.47 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No