Information card for entry 2241816

Structure parameters

• Chemical name: <i>mer</i>-Trichloridotris(tetrahydrothiophene-κ<i>S</i>)iridium(III)
• Formula: C12 H24 Cl3 Ir S3
• Calculated formula: C12 H24 Cl3 Ir S3
• SMILES: [Ir](Cl)(Cl)(Cl)([S]1CCCC1)([S]1CCCC1)[S]1CCCC1
• Title of publication: <i>mer</i>-Trichloridotris(tetrahydrothiophene-κ<i>S</i>)iridium(III): preparation and comparison with other <i>mer</i>-trichloridotris(tetrahydrothiophene-κ<i>S</i>)metal complexes
• Authors of publication: Brown, Loren C.; DuChane, Christine M.; Merola, Joseph S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1305 - 1309
• a: 11.916 ± 0.0003 Å
• b: 10.2528 ± 0.0002 Å
• c: 14.9434 ± 0.0004 Å
• α: 90°
• β: 107.202 ± 0.003°
• γ: 90°
• Cell volume: 1744 ± 0.08 ų
• Cell temperature: 100.2 ± 0.3 K
• Ambient diffraction temperature: 100.2 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes