Information card for entry 4070946

Structure parameters

• Formula: C39 H31 N2 P Ru S2
• Calculated formula: C39 H31 N2 P Ru S2
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C(SC)=C(C([S]1C)=C(C#N)C#N)C#Cc1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 9.72 ± 0.002 Å
• b: 13.312 ± 0.002 Å
• c: 13.636 ± 0.003 Å
• α: 97.32 ± 0.02°
• β: 100.57 ± 0.02°
• γ: 108.64 ± 0.02°
• Cell volume: 1610.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.145
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No