Information card for entry 7039468

Structure parameters

• Formula: C17 H17 B9 O3 Ru
• Calculated formula: C17 H17 B9 O3 Ru
• SMILES: [C]12345[C]678([Ru]9%101([BH]1%112[BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)(C#[O])(C#[O])C#[O])c1c(c2c5cccc2)cccc1
• Title of publication: Further studies of the Enhanced Structural Carborane Effect: tricarbonylruthenium and related derivatives of benzocarborane, dihydrobenzocarborane and biphenylcarborane.
• Authors of publication: Powley, Samuel L.; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11742 - 11752
• a: 10.212 ± 0.001 Å
• b: 10.3136 ± 0.001 Å
• c: 10.3514 ± 0.001 Å
• α: 115.178 ± 0.005°
• β: 90.018 ± 0.005°
• γ: 90.089 ± 0.005°
• Cell volume: 986.65 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No