Information card for entry 2240090

Structure parameters

• Chemical name: Chlorido(η^2^-phenyl isothiocyanate-κ^2^<i>C</i>,<i>S</i>)-<i>mer</i>-tris(trimethylphosphane-κ<i>P</i>)iridium(I)
• Formula: C16 H32 Cl Ir N P3 S
• Calculated formula: C16 H32 Cl Ir N P3 S
• SMILES: [Ir]1(Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[S]=[C]1=Nc1ccccc1
• Title of publication: Crystal structure of chlorido(η^2^-phenyl isothiocyanate-κ^2^<i>C</i>,<i>S</i>)-<i>mer</i>-tris(trimethylphosphane-κ<i>P</i>)iridium(I)
• Authors of publication: Merola, Joseph S.; Grieb, Arthur W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 352 - 354
• a: 8.964 ± 0.002 Å
• b: 27.074 ± 0.007 Å
• c: 9.721 ± 0.002 Å
• α: 90°
• β: 102.054 ± 0.019°
• γ: 90°
• Cell volume: 2307.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes