Information card for entry 7119092

Structure parameters

• Formula: C11 H27 B9 N2
• Calculated formula: C11 H27 B9 N2
• SMILES: n1(cc[n+](CC[C]234[CH]56[BH]789[H][BH]%10%118[BH]83[BH]3%124[BH]426[BH]257[BH]59%10[BH]342[BH]%118%125)c1)C(C)(C)C
• Title of publication: Tethered N-heterocyclic carbene-carboranes: unique ligands that exhibit unprecedented and versatile coordination modes at rhodium
• Authors of publication: Jordan Holmes; Christopher M. Pask; Mark A. Fox; Charlotte E. Willans
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6443
• a: 15.6541 ± 0.0015 Å
• b: 13.7503 ± 0.0014 Å
• c: 18.375 ± 0.0018 Å
• α: 90°
• β: 115.101 ± 0.005°
• γ: 90°
• Cell volume: 3581.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0605
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No