Information card for entry 4065898

Structure parameters

• Formula: C40 H90 B6 Zr4
• Calculated formula: C40 H90 B6 Zr4
• SMILES: [B]123[H][Zr]456789%10([H]2)([H][BH2][H]6)([c]2([c]%10([c]9([c]8([c]72C)C)C)C)C)[H][Zr]26789%10([H][BH2][H]%10)([H]4)([H]5)([c]4([c]2([c]6([c]8([c]94C)C)C)C)C)[H][B]([H]2)([H][Zr]45689%10%112([H][BH2][H]%10)([c]2([c]4([c]5([c]6([c]%112C)C)C)C)C)[H][Zr]2456%10([H]3)([H]1)([H][BH2][H]%10)([H]8)([H]9)[c]1([c]2([c]4([c]5([c]61C)C)C)C)C)[H]7
• 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: 16.4209 ± 0.0011 Å
• b: 9.4093 ± 0.0006 Å
• c: 16.7948 ± 0.0011 Å
• α: 90°
• β: 102.662 ± 0.002°
• γ: 90°
• Cell volume: 2531.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No