Information card for entry 7037280

Structure parameters

• Formula: C31 H46 B20 Cl2 P2 Ru
• Calculated formula: C31 H46 B20 Cl2 P2 Ru
• SMILES: [Ru]1234([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C]1567[C]89%10([B]%11%1221([H]3)[BH]128[BH]389[BH]95%10[BH]5%108[BH]823[BH]2%121[BH]16%11[BH]795[BH]%10821)[C]1235[CH]678[B]9%1041[BH]142[BH]2%113[BH]356[BH]56%11[BH]%1142[BH]2%101[BH]179[BH]835[BH]6%1121.ClCCl
• 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: 10.6782 ± 0.0014 Å
• b: 12.1648 ± 0.0017 Å
• c: 17.624 ± 0.002 Å
• α: 79.065 ± 0.007°
• β: 74.204 ± 0.007°
• γ: 71.267 ± 0.007°
• Cell volume: 2073 ± 0.5 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: 0.0554
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No