Information card for entry 4085056

Structure parameters

• Formula: C52 H70 B5 F15 Zr3
• Calculated formula: C52 H70 B5 F15 Zr3
• SMILES: [Zr]12345678([H][Zr]9%10%11%12%13%14([H][Zr]%15%16%17%18%19%20%21([H][BH]([H]1)[CH]49%17)([H][B]([H]%15)([H]%16)C)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)([H][BH]([H]%10)C)[c]1([c]%14([c]%11([c]%12([c]%131C)C)C)C)C)([H][B]([H]2)([H]3)C)[c]1([c]5([c]8([c]7([c]61C)C)C)C)C.[BH](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 10.4966 ± 0.0009 Å
• b: 11.5916 ± 0.001 Å
• c: 13.3351 ± 0.0012 Å
• α: 71.117 ± 0.002°
• β: 87.091 ± 0.002°
• γ: 67.502 ± 0.002°
• Cell volume: 1413.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No