Information card for entry 4076944

Structure parameters

• Formula: C21 H42 B11 N3 Zr
• Calculated formula: C21 H42 B11 N3 Zr
• SMILES: [Zr]12345(N(C)C)(N(C)C)[C]6789[BH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[BH]8%17%15[BH]%15%146[BH]6%11%13[BH]%11%13%10[BH]78([BH]%17%156%11)[C]9%12%16%13B(N(C(C)C)C(C)C)[c]61[cH]2[cH]3[c]15[c]46cccc1
• 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: 9.4363 ± 0.0008 Å
• b: 15.829 ± 0.001 Å
• c: 10.5619 ± 0.0008 Å
• α: 90°
• β: 110.804 ± 0.001°
• γ: 90°
• Cell volume: 1474.74 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No