Information card for entry 4322090

Structure parameters

• Formula: C39 H41 B9 O P2 Ru
• Calculated formula: C39 H41 B9 O P2 Ru
• SMILES: [Ru]1234(C#[O])([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]567[CH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
• Title of publication: The Reagent [K(18-crown-6)][RuH(PPh3)2(η5-7,8-C2B9H11)] as a Precursor to New Ruthenacarborane Complexes
• Authors of publication: Dianne D. Ellis; Samantha M. Couchman; John C. Jeffery; John M. Malget; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2981 - 2988
• a: 10.3868 ± 0.001 Å
• b: 15.789 ± 0.002 Å
• c: 22.848 ± 0.003 Å
• α: 90°
• β: 91.633 ± 0.012°
• γ: 90°
• Cell volume: 3745.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.0681
• Goodness-of-fit parameter for all reflections: 0.982
• Goodness-of-fit parameter for significantly intense reflections: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No