Information card for entry 4069217

Structure parameters

• Formula: C30 H31 Cl P2 Ru
• Calculated formula: C30 H31 Cl P2 Ru
• SMILES: [Ru]1234(Cl)([P](C)(C)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]56cccc[c]46[cH]3[cH]2[cH]15
• 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: 12.3176 ± 0.0002 Å
• b: 13.1046 ± 0.0002 Å
• c: 17.1601 ± 0.0003 Å
• α: 80.532 ± 0.001°
• β: 82.164 ± 0.001°
• γ: 89.457 ± 0.001°
• Cell volume: 2706.45 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No