Information card for entry 4070896

Structure parameters

• Formula: C25 H46 B9 N O3 Zr
• Calculated formula: C25 H46 B9 N O3 Zr
• SMILES: [Zr]12345(N(C)C)([C]678([CH]9%101[BH]1%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%101[BH]179[BH]845[BH]6%1231)C12c2ccccc2C=C1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Group 4 Metal Complexes Derived from 1-Indenyl-1,2-carborane
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1157
• a: 9.4871 ± 0.0019 Å
• b: 13.1 ± 0.003 Å
• c: 13.729 ± 0.003 Å
• α: 94.24 ± 0.03°
• β: 105.41 ± 0.03°
• γ: 108.92 ± 0.03°
• Cell volume: 1531.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1344
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No