Information card for entry 4072454

Structure parameters

• Formula: C18 H26 Ir O P S2
• Calculated formula: C18 H26 Ir O P S2
• 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: 15.9591 ± 0.0001 Å
• b: 15.3955 ± 0.0001 Å
• c: 16.192 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3978.35 ± 0.06 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No