Information card for entry 4072518

Structure parameters

• Formula: C54 H51 Cl F6 P4 Ru
• Calculated formula: C54 H51 Cl F6 P4 Ru
• SMILES: [Ru]12345([P](/C=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-]
• 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: 9.736 ± 0.0019 Å
• b: 11.657 ± 0.002 Å
• c: 21.649 ± 0.004 Å
• α: 100.32 ± 0.03°
• β: 99.4 ± 0.03°
• γ: 98.34 ± 0.03°
• Cell volume: 2346 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No