Information card for entry 4318671

Structure parameters

• Formula: C29 H53 B3 Zr
• Calculated formula: C29 H53 B3 Zr
• SMILES: [Zr]1234567([cH]8[cH]1[cH]2[cH]3[cH]48)([H][B]1([H]5)C2CCCC1CCC2)([H][B]1([H]7)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: 15.9725 ± 0.001 Å
• b: 10.5422 ± 0.001 Å
• c: 17.6995 ± 0.001 Å
• α: 90°
• β: 108.509 ± 0.01°
• γ: 90°
• Cell volume: 2826.2 ± 0.4 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 4
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No