Information card for entry 7008629

Structure parameters

• Formula: C7 H18 B10 Cl2 O3 Ru S
• Calculated formula: C7 H18 B10 Cl2 O3 Ru S
• SMILES: [Ru]1234([C]567([BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)[S](C)C)(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Substitution, cage functionalization, and oxidation of the charge-compensated triruthenium monocarbollide cluster complex [1-SMe2-2,2-(CO)2-7,11-(mu-H)2-2,7,11-{Ru2(CO)6}-closo-2,1-RuCB10H8].
• Authors of publication: McGrath, Thomas D.; Stone, F Gordon A; Sukcharoenphon, Kengkaj
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2500 - 2507
• a: 16.812 ± 0.002 Å
• b: 10.5893 ± 0.0012 Å
• c: 10.5479 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.8 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No