Information card for entry 7037273

Structure parameters

• Formula: C14 H34 B20 Ru
• Calculated formula: C14 H34 B20 Ru
• SMILES: [Ru]12345678([C]9%10%11%12[C]%13%14%15([BH]%16%179[BH]9%18%13[BH]%13%19%14[BH]%14%10%15[BH]%10%15%19[BH]%19%18%13[BH]%13%179[BH]9%11%16[BH]%12%14%10[BH]%15%19%139)[C]9%10%11%12[C]%13%14%151[B]1%1629([H]3)[BH]23%10[BH]9%10%11[BH]%11%12%13[BH]%12%13%10[BH]%1039[BH]3%162[BH]2%141[BH]%15%11%12[BH]%13%1032)[c]1([cH]4[cH]5[c]6([cH]7[cH]81)C)C(C)C
• 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: 9.9651 ± 0.0008 Å
• b: 10.4007 ± 0.0008 Å
• c: 13.624 ± 0.0011 Å
• α: 85.831 ± 0.004°
• β: 70.46 ± 0.004°
• γ: 72.262 ± 0.004°
• Cell volume: 1266.79 ± 0.18 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No