Information card for entry 4085054

Structure parameters

• Formula: C34 H70 B4 Zr3
• Calculated formula: C34 H70 B4 Zr3
• SMILES: [Zr]12345678([H][Zr]9%10%11%12%13%14([H]1)([H][Zr]1%15%16%17%18%19%20([H][BH]([H]2)[CH]39%15)([H][B]([H]1)([H]%16)C)[c]1([c]%20([c]%17([c]%18([c]%191C)C)C)C)C)([H][BH]([H]%10)C)[c]1([c]%13([c]%14([c]%11([c]%121C)C)C)C)C)([H][BH]([H]4)C)[c]1([c]6([c]7([c]8([c]51C)C)C)C)C
• Title of publication: Trinuclear Zirconium Polyhydride ({Cp*Zr(BH3CH3)}(μ-H)2{Cp*Zr(BH3CH3)}(μ-H){Cp*Zr(BH3CH3)})(μ-κ2C,H:κ1C:κ2C,H-CHBH3) and Its Derivatives: Compounds Containing a Pentacoordinated Carbon Atom
• Authors of publication: Liu, Fu-Chen; Chen, Heng-Guang; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 42
• a: 19.3178 ± 0.0012 Å
• b: 12.6907 ± 0.0008 Å
• c: 16.9988 ± 0.0011 Å
• α: 90°
• β: 107.511 ± 0.001°
• γ: 90°
• Cell volume: 3974.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No