Information card for entry 4077467

Structure parameters

• Formula: C33 H46 B9 O P Ru
• Calculated formula: C33 H46 B9 O P Ru
• SMILES: [Ru]123456(C#[O])([CH]789[CH]%10%111[BH]1%122([B]2%133([BH]347[BH]47%13[BH]%13%122[BH]2%111[BH]18%10[BH]934[BH]7%1321)/C=C/C(C)(C)C)[CH]5=[CH]6C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Studies with the Ruthenacarborane Complex [Ru(CO)(PPh3)(THF)(η5-7,8-C2B9H11)]: Reactions with Terminal Alkynes†
• Authors of publication: Du, Shaowu; Ellis, Dianne D.; Jelliss, Paul A.; Kautz, Jason A.; Malget, John M.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1983
• a: 15.1493 ± 0.0011 Å
• b: 19.5483 ± 0.0016 Å
• c: 24.609 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7287.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No