Information card for entry 4318672

Structure parameters

• Formula: C21 H37 B2 Cl Zr
• Calculated formula: C21 H37 B2 Cl Zr
• SMILES: [Zr]123456([cH]7[cH]1[cH]2[cH]3[cH]47)(Cl)([H][B]1([H]5)C2CCCC1CCC2)[H][B]1([H]6)C2CCCC1CCC2
• 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: 33.4957 ± 0.001 Å
• b: 6.9309 ± 0.001 Å
• c: 21.0313 ± 0.001 Å
• α: 90°
• β: 121.615 ± 0.01°
• γ: 90°
• Cell volume: 4157.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No