Information card for entry 4318670

Structure parameters

• Formula: C20 H41 B3 Zr
• Calculated formula: C20 H41 B3 Zr
• SMILES: [Zr]1234567([cH]8[cH]1[cH]2[cH]3[cH]48)([H][B]1(CCCCC1)[H]5)([H][B]1(CCCCC1)[H]7)[H][B]1(CCCCC1)[H]6
• 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: 9.9708 ± 0.001 Å
• b: 11.0604 ± 0.001 Å
• c: 11.8022 ± 0.001 Å
• α: 70.016 ± 0.01°
• β: 79.616 ± 0.01°
• γ: 63.938 ± 0.01°
• Cell volume: 1098.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No