Information card for entry 4072453

Structure parameters

• Formula: C22 H35 Cl2 Ir N P S3
• Calculated formula: C22 H35 Cl2 Ir N P S3
• SMILES: [Ir]1234(SC(=S)Nc5ccc(cc5)C)(S)([P](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl
• 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: 8.8659 ± 0.0008 Å
• b: 12.3044 ± 0.001 Å
• c: 13.2239 ± 0.0011 Å
• α: 79.312 ± 0.005°
• β: 83.152 ± 0.006°
• γ: 81.035 ± 0.006°
• Cell volume: 1394.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No