Information card for entry 4070943

Structure parameters

• Formula: C39 H33 Cl2 N2 O P Ru S2
• Calculated formula: C39 H33 Cl2 N2 O P Ru S2
• SMILES: [Ru]1234(C#[O])([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C(SC)=C(c5ccccc5)C(SC)=C(C#N)C#N)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl
• 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: 11.017 ± 0.0009 Å
• b: 12.958 ± 0.001 Å
• c: 13.858 ± 0.001 Å
• α: 113.835 ± 0.001°
• β: 91.729 ± 0.002°
• γ: 96.604 ± 0.001°
• Cell volume: 1791.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for significantly intense reflections: 1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No