Information card for entry 4313243

Structure parameters

• Formula: C12 H22 B2 Zr
• Calculated formula: C12 H22 B2 Zr
• SMILES: [Zr]123456789%10([H][BH]([H]9)C)([H][BH]([H]%10)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Syntheses and Structures of Metallocene Methyltrihydroborate Derivativies: Cp2ZrCl{(μ-H)2BHCH3}, Cp2Zr{(μ-H)2BHCH3}2, and Cp2Ti{(μ-H)2BHCH3}
• Authors of publication: Fu-Chen Liu; Ko-Yu Chen; Jung-Hua Chen; Gene-Hsian Lee; Shie-Ming Peng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1758 - 1763
• a: 15.2949 ± 0.0004 Å
• b: 9.3417 ± 0.0002 Å
• c: 9.3211 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.8 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No