Information card for entry 4080459

Structure parameters

• Formula: C40 H68 Zr4
• Calculated formula: C40 H68 Zr4
• SMILES: [Zr]12345678([H][Zr]9%10%11%12%13%14%15([H][Zr]%16%17%18%19([H][Zr]%20%21%22%23([c]%24([c]%20([c]%21([c]%22([c]%23%24C)C)C)C)C)([H]1)([H]9)[H]2%10)([c]1([c]%16([c]%17([c]%18([c]%191C)C)C)C)C)([H]7)[H]8%11)[c]1([c]%12([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Tetranuclear Zirconium and Hafnium Polyhydride Complexes Composed of the “CpMH2” Units
• Authors of publication: Hu, Shaowei; Shima, Takanori; Luo, Yi; Hou, Zhaomin
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2145
• a: 11.3569 ± 0.0017 Å
• b: 11.446 ± 0.0017 Å
• c: 18.867 ± 0.003 Å
• α: 82.332 ± 0.002°
• β: 81.631 ± 0.002°
• γ: 65.028 ± 0.002°
• Cell volume: 2192.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No