Information card for entry 4075838

Structure parameters

• Formula: C62 H53 N O P2 Ru S
• Calculated formula: C62 H53 N O P2 Ru S
• SMILES: [Ru]1([S]=Cc2n1c(c(c2C)CC)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C(=C\c1ccccc1)\C#Cc1ccccc1
• Title of publication: Mixed-Donor Ligands: Pyrrolecarbaldehyde and Pyrrolecarbothioaldehyde σ-Organyl Complexes of Ruthenium(II) and Osmium(II)
• Authors of publication: Wilton-Ely, James D. E. T.; Pogorzelec, Peter J.; Honarkhah, Sanaz J.; Reid, David H.; Tocher, Derek A.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2862
• a: 49.254 ± 0.003 Å
• b: 9.4757 ± 0.0006 Å
• c: 23.9076 ± 0.0015 Å
• α: 90°
• β: 116.917 ± 0.001°
• γ: 90°
• Cell volume: 9949.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No