Information card for entry 7037277

Structure parameters

• Formula: C28 H44 B20 N3 P Ru
• Calculated formula: C28 H44 B20 N3 P Ru
• SMILES: [C]12345[C]678([Ru]([N]#CC)([P](c9ccccc9)(c9ccccc9)c9ccccc9)([N]#CC)([N]#CC)[B]9%10%11%12[C]%13%14%155[CH]5%169[BH]9%17%15[BH]%15%18%14[BH]%14%10%13[BH]%10%13%12[BH]%12%115[BH]5%16%17[BH]%119%18[BH]%15%14%10[BH]%13%125%11)[BH]591[BH]1%102[BH]2%113[BH]346[BH]46%11[BH]%11%102[BH]291[BH]175[BH]834[BH]6%1121
• Title of publication: Unprecedented flexibility of the 1,1'-bis(o-carborane) ligand: catalytically-active species stabilised by B-agostic B-H⇀Ru interactions.
• Authors of publication: Riley, Laura E.; Chan, Antony P. Y.; Taylor, James; Man, Wing Y.; Ellis, David; Rosair, Georgina M.; Welch, Alan J.; Sivaev, Igor B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1127 - 1137
• a: 10.4838 ± 0.0014 Å
• b: 10.6487 ± 0.0016 Å
• c: 18.114 ± 0.003 Å
• α: 87.152 ± 0.008°
• β: 75.088 ± 0.007°
• γ: 82.148 ± 0.007°
• Cell volume: 1935.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No