Information card for entry 4069216

Structure parameters

• Formula: C31 H39 Cl P2 Ru
• Calculated formula: C31 H39 Cl P2 Ru
• SMILES: [Ru]1234(Cl)([P](C)(C)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]1([c]4([c]3([c]25C)C)C)C)C
• Title of publication: Atom Transfer Radical Addition Reactions of CCl4, CHCl3, andp-Tosyl Chloride Catalyzed by Cp′Ru(PPh3)(PR3)Cl Complexes
• Authors of publication: Nair, Radhika P.; Kim, Tae Ho; Frost, Brian J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4681
• a: 11.3789 ± 0.0002 Å
• b: 14.341 ± 0.0002 Å
• c: 18.3738 ± 0.0002 Å
• α: 90°
• β: 107.342 ± 0.001°
• γ: 90°
• Cell volume: 2862.03 ± 0.07 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: 0.0434
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No