Information card for entry 4065899

Structure parameters

• Formula: C47 H92 B4 Zr4
• Calculated formula: C47 H92 B4 Zr4
• SMILES: [Zr]12345678([H][Zr]9%10%11%12%13%14%15([H][Zr]%16%17%18%19%20([H][Zr]%21%22%23%24%25([H]1)([H]2)([H]3)([H][BH2][H]%21)[c]1([c]%22([c]%23([c]%24([c]%251C)C)C)C)C)([H]%10)([H]%11)([H][BH2][H]%16)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)([H][BH2][H]9)[c]1([c]%14([c]%15([c]%12([c]%131C)C)C)C)C)([H][BH2][H]4)[c]1([c]5([c]8([c]7([c]61C)C)C)C)C.c1(ccccc1)C
• Title of publication: Syntheses and Structures of Zirconium Tetranuclear Polyhydrides
• Authors of publication: Liu, Fu-Chen; Chu, Yong-Jui; Yang, Chien-Chan; Lee, Gene-Hsian; Peng, Shie-Ming
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2685
• a: 15.967 ± 0.0014 Å
• b: 16.757 ± 0.0015 Å
• c: 22.094 ± 0.002 Å
• α: 108.383 ± 0.002°
• β: 106.342 ± 0.002°
• γ: 90.385 ± 0.002°
• Cell volume: 5353.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0854
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No