Information card for entry 4070944

Structure parameters

• Formula: C20 H16 N2 O Ru S2
• Calculated formula: C20 H16 N2 O Ru S2
• SMILES: [Ru]12345(C#[O])(C(=C(c6ccccc6)C(=C(C#N)C#N)[S]1C)SC)[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: 11.2373 ± 0.0007 Å
• b: 14.751 ± 0.0006 Å
• c: 11.6038 ± 0.0005 Å
• α: 90°
• β: 95.161 ± 0.004°
• γ: 90°
• Cell volume: 1915.66 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No