Information card for entry 7119093

Structure parameters

• Formula: C31 H55 B9 N4 Rh2
• Calculated formula: C31 H55 B9 N4 Rh2
• SMILES: [Rh]123([N]#CC)(=C4N(C=CN4CC[C]4567[CH]89%10[Rh]%11%12%13%14%154([BH]4%168[BH]8%17%11[BH]%115%12[BH]5%12%17[BH]%17%168[BH]8%104[BH]469[BH]7%115[BH]%12%1784)[CH]4CC[CH]%13=[CH]%14CC[CH]%15=4)C(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.N#CC
• 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: 11.9249 ± 0.0005 Å
• b: 23.7834 ± 0.0011 Å
• c: 25.2349 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7157 ± 0.5 ų
• Cell temperature: 120 ± 0.11 K
• Ambient diffraction temperature: 120 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0997
• 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