Information card for entry 4300799

Structure parameters

• Formula: C38 H53 N O2 P2 Ru
• Calculated formula: C38 H53 N O2 P2 Ru
• SMILES: [Ru]123([P](Cc4c3c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([N](=C(O2)c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Reactions of (PCP)Ru(CO)(NHPh)(PMe3) (PCP = 2,6-(CH2PtBu2)2C6H3) with Substrates That Possess Polar Bonds
• Authors of publication: Zhang, Jubo; Gunnoe, T. Brent; Petersen, Jeffrey L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2895 - 2907
• a: 16.4184 ± 0.0009 Å
• b: 11.5064 ± 0.0006 Å
• c: 20.7716 ± 0.0011 Å
• α: 90°
• β: 109.963 ± 0.001°
• γ: 90°
• Cell volume: 3688.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No