Information card for entry 4070895

Structure parameters

• Formula: C17 H32 B9 N O2 Ti
• Calculated formula: C17 H32 B9 N O2 Ti
• SMILES: [Ti]123456(N(C)C)([O](C)CC[O]1C)[BH]178[BH]9%102[BH]2%113[BH]3%12%10[BH]%1079[BH]791[BH]1%13%14[BH]23([BH]%12%1071)[C]4%11%13([CH]589%14)C16c2ccccc2C=C1
• 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: 9.7861 ± 0.0008 Å
• b: 13.9424 ± 0.0011 Å
• c: 17.7544 ± 0.0014 Å
• α: 90°
• β: 105.438 ± 0.002°
• γ: 90°
• Cell volume: 2335 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No