Information card for entry 4318674

Structure parameters

• Formula: C62 H52 B2 F30 O6 Zr2
• Calculated formula: C62 H52 B2 F30 O6 Zr2
• SMILES: [BH](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F.[O]1(CC)[Zr]2345(OCC)([O](CC)CC)([cH]6[cH]2[cH]3[cH]4[cH]56)[O](CC)[Zr]23451([cH]1[cH]2[cH]3[cH]4[cH]51)(OCC)[O](CC)CC.[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: Synthesis, Structural Characterization, and Reactions of Cyclic Organohydroborate Half-Zirconocene Compounds
• Authors of publication: Errun Ding; Fu-Chen Liu; Shengming Liu; Edward A. Meyers; Sheldon G. Shore
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5329 - 5335
• a: 12.2391 ± 0.001 Å
• b: 12.7093 ± 0.001 Å
• c: 12.8877 ± 0.001 Å
• α: 61.459 ± 0.01°
• β: 76.237 ± 0.01°
• γ: 69.907 ± 0.01°
• Cell volume: 1647.3 ± 0.3 ų
• Cell temperature: 333 ± 2 K
• Ambient diffraction temperature: 333 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No