Information card for entry 4318673

Structure parameters

• Formula: C30 H53 B2 Cl O Zr
• Calculated formula: C30 H53 B2 Cl O Zr
• SMILES: [Zr]123456(Cl)([H][B]8([H]1)C1CCCC8CCC1)([H][B]1([H]4)C4CCCC1CCC4)[c]1([c]2([c]3([c]6([c]51C)C)C)C)C.O1CCCC1
• 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: 8.9621 ± 0.001 Å
• b: 16.6582 ± 0.001 Å
• c: 10.2459 ± 0.001 Å
• α: 90°
• β: 93.522 ± 0.01°
• γ: 90°
• Cell volume: 1526.7 ± 0.2 ų
• Cell temperature: 473 ± 2 K
• Ambient diffraction temperature: 473 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No