Information card for entry 4064301

Structure parameters

• Formula: C61 H48 Cl F6 P5 Ru S2
• Calculated formula: C61 H48 Cl F6 P5 Ru S2
• SMILES: C(=C=C1c2c(c3c1ccs3)scc2)=[Ru]12([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Thienyl-Substituted Allenylideneruthenium(II) Complexes: Synthesis, Spectroscopic Characterization, and Electrochemical Studies
• Authors of publication: Koutsantonis, George A.; Schauer, Phil A.; Skelton, Brian W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2680
• a: 17.632 ± 0.002 Å
• b: 17.754 ± 0.001 Å
• c: 17.587 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5505.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No