Information card for entry 7029931

Structure parameters

• Formula: C29 H47 B10 I N2
• Calculated formula: C29 H47 B10 I N2
• SMILES: I[B]1234[BH]567[BH]891[CH]1%10[CH]%11%12[BH]581[BH]16%11[BH]527[BH]2%121[BH]135[BH]49%10[BH]21=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reaction of o-carboranes with sterically demanding N-heterocyclic carbene: synthesis and structural characterization of 1 : 1 adducts.
• Authors of publication: Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12907 - 12914
• a: 18.2026 ± 0.001 Å
• b: 12.9296 ± 0.0007 Å
• c: 15.5215 ± 0.0008 Å
• α: 90°
• β: 98.656 ± 0.001°
• γ: 90°
• Cell volume: 3611.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No