Information card for entry 4075837

Structure parameters

• Formula: C48 H45 N O P2 Ru S
• Calculated formula: C48 H45 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
• 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: 10.7792 ± 0.0005 Å
• b: 12.3603 ± 0.0006 Å
• c: 16.5312 ± 0.0008 Å
• α: 74.565 ± 0.001°
• β: 76.514 ± 0.001°
• γ: 72.986 ± 0.001°
• Cell volume: 2001.13 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No