Information card for entry 4081125

Structure parameters

• Formula: C56 H49 O2 P3 Ru
• Calculated formula: C56 H49 O2 P3 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O]=C(C)O1
• Title of publication: New, Highly Efficient, Simple, Safe, and Scalable Synthesis of [(Ph3P)3Ru(CO)(H)2]
• Authors of publication: Samouei, Hamidreza; Grushin, Vladimir V.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4440
• a: 20.4972 ± 0.0016 Å
• b: 9.6652 ± 0.0007 Å
• c: 23.9316 ± 0.0018 Å
• α: 90°
• β: 108.133 ± 0.002°
• γ: 90°
• Cell volume: 4505.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No