Information card for entry 4072517

Structure parameters

• Formula: C54 H53 Cl3 F6 P4 Ru
• Calculated formula: C54 H53 Cl3 F6 P4 Ru
• SMILES: [Ru]12345([P](C[P](c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)(Cl)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Mechanistic Studies on the Formation of η2-Diphosphine (η6-p-cymene)ruthenium(II) Compounds
• Authors of publication: Chaplin, Adrian B.; Fellay, Céline; Laurenczy, Gábor; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 586
• a: 13.9506 ± 0.0007 Å
• b: 18.7248 ± 0.0011 Å
• c: 21.1365 ± 0.0013 Å
• α: 90°
• β: 107.004 ± 0.005°
• γ: 90°
• Cell volume: 5280 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0966
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No