Information card for entry 4071890

Structure parameters

• Formula: C18 H35 B9 N2 Zr
• Calculated formula: C18 H35 B9 N2 Zr
• SMILES: [Zr]123456789(N(C)C)([NH](C)C)[C]%10%11%12([CH]%13%141[BH]1%157[BH]7%168[BH]89%10[BH]9%10%16[BH]%16%157[BH]7%141[BH]1%11%13[BH]%1289[BH]%10%1671)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61
• Title of publication: Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3−
• Authors of publication: Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5295
• a: 14.14 ± 0.003 Å
• b: 10.683 ± 0.002 Å
• c: 16.648 ± 0.003 Å
• α: 90°
• β: 111.59 ± 0.03°
• γ: 90°
• Cell volume: 2338.4 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No