Information card for entry 4070947

Structure parameters

• Formula: C39 H31 N2 O4 P Ru
• Calculated formula: C39 H31 N2 O4 P Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([C](C(=O)OC)(C#N)=[C]1(c1ccccc1)/C2=C(C#N)/C(=O)OC)[cH]1[cH]3[cH]4[cH]5[cH]61
• 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: 14.4 ± 0.001 Å
• b: 10.748 ± 0.0009 Å
• c: 22.054 ± 0.002 Å
• α: 90°
• β: 103.395 ± 0.002°
• γ: 90°
• Cell volume: 3320.5 ± 0.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for significantly intense reflections: 0.98
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No