Information card for entry 4085189

Structure parameters

• Formula: C67.5 H64 Cl3 N O5 P2 Ru S2
• Calculated formula: C67.5 H64 Cl3 N O5 P2 Ru S2
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(SC(=[S]1)N1CCOCCOCCOCCOCC1)(/C=C/c1ccc2ccc3cccc4ccc1c2c34)C#[O].C(Cl)Cl.C(Cl)Cl
• Title of publication: Multimetallic Alkenyl Complexes Bearing Macrocyclic Dithiocarbamate Ligands
• Authors of publication: Toscani, Anita; Heliövaara, Eeva K.; Hena, Jubeda B.; White, Andrew J. P.; Wilton-Ely, James D. E. T.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 494
• a: 21.8965 ± 0.0005 Å
• b: 17.9869 ± 0.0005 Å
• c: 31.6196 ± 0.001 Å
• α: 90°
• β: 98.962 ± 0.003°
• γ: 90°
• Cell volume: 12301.4 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No