Information card for entry 4060671

Structure parameters

• Formula: C18 H26 B Cl Zr
• Calculated formula: C18 H26 B Cl Zr
• SMILES: [Zr]123456789(Cl)([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]5[cH]6[cH]7[cH]81)[H]B1([H]9)C2CCCC1CCC2
• Title of publication: Cyclic Organohydroborate Complexes of Metallocenes. VII. Synthesis, Structure, and Fluxional Behavior of Cp2ZrX{(μ-H)2BC8H14} (X =H, D, Cl)
• Authors of publication: Xuenian Chen; Shengming Liu; Christine. E. Plečnik; Fu-Chen Liu; Gideon Fraenkel; Sheldon G. Shore
• Journal of publication: Organometallics
• Year of publication: 2003
• Journal volume: 22
• Pages of publication: 275 - 283
• a: 18.7985 ± 0.001 Å
• b: 13.8359 ± 0.001 Å
• c: 13.3282 ± 0.001 Å
• α: 90°
• β: 92.23 ± 0.01°
• γ: 90°
• Cell volume: 3464 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No