Information card for entry 7037274

Structure parameters

• Formula: C15 H34 B20 O Ru
• Calculated formula: C15 H34 B20 O Ru
• SMILES: [Ru]123456([C]789%10[C]%11%12%13([BH]%14%157[BH]7%16%11[BH]%11%17%12[BH]%128%13[BH]8%13%17[BH]%17%16%11[BH]%11%157[BH]79%14[BH]%10%128[BH]%13%17%117)[C]789%10[C]%11%12%131[BH]1%147[BH]7%158[BH]8%169[BH]9%10%11[BH]%10%11%13[BH]%13%12%14[BH]%121%15[BH]178[BH]%169%10[BH]%11%13%121)(C#[O])[c]1([cH]2[cH]3[c]4([cH]5[cH]61)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: 17.7285 ± 0.001 Å
• b: 15.1002 ± 0.0008 Å
• c: 9.8309 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No