Information card for entry 4072455

Structure parameters

• Formula: C21 H33 Ir N P S2
• Calculated formula: C21 H33 Ir N P S2
• SMILES: [IrH]1234([P](C)(C)C)(SC(Nc5ccc(cc5)C)=S)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• 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: 8.277 ± 0.0001 Å
• b: 10.0979 ± 0.0002 Å
• c: 14.5981 ± 0.0002 Å
• α: 77.063 ± 0.001°
• β: 80.045 ± 0.001°
• γ: 82.608 ± 0.001°
• Cell volume: 1166.09 ± 0.03 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No