Information card for entry 2211904

Structure parameters

• Chemical name: Carbonyl(diethyldithiocarbamato)(η^5^-pentamethylcyclopentadienyl)iridium(III) trifluoromethanesulfonate
• Formula: C17 H25 F3 Ir N O4 S3
• Calculated formula: C17 H25 F3 Ir N O4 S3
• SMILES: [Ir]12345(SC(=[S]1)N(CC)CC)(C#[O])[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Carbonyl(diethyldithiocarbamato)(η^5^-pentamethylcyclopentadienyl)iridium(III) trifluoromethanesulfonate
• Authors of publication: Michael Scharwitz; Tobias van Almsick; William S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m105 - m107
• a: 8.194 ± 0.004 Å
• b: 12.1398 ± 0.0012 Å
• c: 13.2421 ± 0.0019 Å
• α: 112.061 ± 0.007°
• β: 101.245 ± 0.017°
• γ: 90.47 ± 0.015°
• Cell volume: 1192.5 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes