Information card for entry 4070902

Structure parameters

• Formula: C39 H56 B9 N O4 Zr
• Calculated formula: C39 H56 B9 N O4 Zr
• SMILES: [Zr]12345(N(C)C)(OC(=C(c6ccccc6)c6ccccc6)C6c7c(C([C]89%101[CH]1%112[BH]2%123[BH]3%134[BH]458[BH]58%13[BH]%13%123[BH]3%112[BH]291[BH]%1045[BH]8%1332)=C6)cccc7)([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: 9.627 ± 0.0009 Å
• b: 11.5096 ± 0.0011 Å
• c: 18.6693 ± 0.0019 Å
• α: 86.478 ± 0.002°
• β: 86.608 ± 0.002°
• γ: 81.024 ± 0.002°
• Cell volume: 2036.8 ± 0.3 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: 0.1178
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No