Information card for entry 4072519

Structure parameters

• Formula: C57 H59 Cl5 F6 P4 Ru
• Calculated formula: C57 H59 Cl5 F6 P4 Ru
• SMILES: [Ru]12345([P](CCC[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.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: 16.067 ± 0.003 Å
• b: 16.14 ± 0.003 Å
• c: 21.951 ± 0.004 Å
• α: 90°
• β: 100.06 ± 0.03°
• γ: 90°
• Cell volume: 5604.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No