Information card for entry 4072451

Structure parameters

• Formula: C13 H24 Ir O P S3
• Calculated formula: C13 H24 Ir O1.003 P S3.003
• Title of publication: Reactions of (η5-C5Me5)Ir(PMe3)(SH)2and (η5-C5Me5)Ir(PMe3)(SH)(H) with Thionylaniline (PhNSO) to Give Novel Iridium S3O and S2O Complexes
• Authors of publication: Shaver, Alan; El Mouatassim, Bouchra; Mortini, Florent; Bélanger-Gariépy, Francine; Lough, Alan
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 4229
• a: 12.5674 ± 0.0014 Å
• b: 8.5789 ± 0.001 Å
• c: 16.8698 ± 0.0018 Å
• α: 90°
• β: 99.724 ± 0.011°
• γ: 90°
• Cell volume: 1792.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No