Information card for entry 7037278

Structure parameters

• Formula: C32 H44 B20 O2 P2 Ru
• Calculated formula: C32 H44 B20 O2 P2 Ru
• SMILES: [C]12345[CH]678[B]9%101([Ru]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[C]1%11%12%13[C]%14%15%165[BH]5%171[BH]1%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%171[BH]1%125[BH]%13%15%11[BH]%16%19%141)[BH]152[BH]2%113[BH]346[BH]46%11[BH]%1152[BH]2%101[BH]179[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: 11.704 ± 0.003 Å
• b: 12.184 ± 0.003 Å
• c: 16.339 ± 0.004 Å
• α: 104.475 ± 0.007°
• β: 106.328 ± 0.006°
• γ: 98.443 ± 0.007°
• Cell volume: 2105.1 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0492
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No