Information card for entry 4075211

Structure parameters

• Formula: C11 H21 B10 N
• Calculated formula: C11 H21 B10 N
• SMILES: N(=C\[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[CH]47%118)/c1c(cccc1C)C
• Title of publication: Synthesis, Structure, and Olefin Polymerization Behavior of Constrained-Geometry Group 4 Metallacarboranes Incorporating Imido-Dicarbollyl Ligands
• Authors of publication: Gao, Mingli; Tang, Yong; Xie, Meihua; Qian, Changtao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2578
• a: 7.7747 ± 0.0012 Å
• b: 18.751 ± 0.003 Å
• c: 11.8701 ± 0.0018 Å
• α: 90°
• β: 96.696 ± 0.003°
• γ: 90°
• Cell volume: 1718.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No