Information card for entry 4076943

Structure parameters

• Formula: C8 H30 B9 N3 Ti
• Calculated formula: C8 H30 B9 N3 Ti
• SMILES: [Ti]1234(N(C)C)([NH](C)C)(N(C)C)[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438
• Title of publication: Synthesis, Structural Characterization, and Catalytic Property of Group 4 Metal Carborane Compounds with aiPr2NB-Bridged Constrained-Geometry Ligand
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3850
• a: 8.847 ± 0.0008 Å
• b: 12.298 ± 0.001 Å
• c: 16.931 ± 0.002 Å
• α: 90°
• β: 105.145 ± 0.001°
• γ: 90°
• Cell volume: 1778.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No