Information card for entry 4085055

Structure parameters

• Formula: C36.44 H75.56 B2.67 Cl0.89 N0.89 O0.89 Zr2.67
• Calculated formula: C36.4444 H76 B2.66667 Cl0.888889 N0.888889 O0.888889 Zr2.66667
• 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: 40.5049 ± 0.0018 Å
• b: 22.3842 ± 0.001 Å
• c: 10.7094 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9709.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No