Information card for entry 7010060

Structure parameters

• Formula: C43 H33 Cl2 Ir O P2 S
• Calculated formula: C43 H33 Cl2 Ir O P2 S
• SMILES: [Ir](Sc1c(Cl)cccc1Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Rhodium and iridium complexes with thiolate and tertiary phosphine ligands. The synthesis and structures of trans-[Ir(SC6H3Cl2-2,6)(CO)(PPh3)2], [Rh2(?-SC6H3Pri3-2,4,6)2(CO)2(PPh3)2], [Rh2H2(?-SC6H4PPh2-2)2(CO)2(PPh3)2][BF4]2, and [Rh2I6(MeSC6H4PPh2-2)2]
• Authors of publication: Dilworth, Jonathan R.; Morales, David; Zheng, Yifan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 3007
• a: 9.2039 ± 0.001 Å
• b: 11.6 ± 0.002 Å
• c: 19.014 ± 0.003 Å
• α: 99.934 ± 0.01°
• β: 95.243 ± 0.01°
• γ: 106.744 ± 0.01°
• Cell volume: 1893.3 ± 0.5 ų
• Cell temperature: 293 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0575
• Goodness-of-fit parameter for all reflections: 1.131
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No