Information card for entry 7010661

Structure parameters

• Formula: C14 H20 Cl Ir N2 S
• Calculated formula: C14 H20 Cl Ir N2 S
• SMILES: [Ir]123(Cl)([S]=c4nc(cc([nH]4)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Synthesis, structure and hydroformylation activity of monomer rhodium and iridium pyrimidine thiolate complexes
• Authors of publication: Rojas, Sergio; Fierro, José Luis García; Fandos, Rosa; Rodríguez, Ana; Terreros, Pilar
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 2316
• a: 7.539 ± 0.008 Å
• b: 8.272 ± 0.004 Å
• c: 12.473 ± 0.002 Å
• α: 81.78 ± 0.03°
• β: 82.77 ± 0.05°
• γ: 88.05 ± 0.08°
• Cell volume: 763.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.074
• Goodness-of-fit parameter for all reflections: 0.718
• Goodness-of-fit parameter for significantly intense reflections: 0.659
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No