Information card for entry 4070942

Structure parameters

• Formula: C37 H31 N2 P Ru S2
• Calculated formula: C37 H31 N2 P Ru S2
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C6=C(c7ccccc7)C(SC)=C(C6=N[S]1C)C#N)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Reactions of Alkynyl−Ruthenium Complexes with the Ketene Dithioacetal, (MeS)2CC(CN)2
• Authors of publication: Armitt, David J.; Bruce, Michael I.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3556
• a: 10.345 ± 0.001 Å
• b: 11.529 ± 0.002 Å
• c: 13.657 ± 0.002 Å
• α: 88.342 ± 0.002°
• β: 80.331 ± 0.002°
• γ: 78.733 ± 0.002°
• Cell volume: 1574.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for significantly intense reflections: 0.995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No