Information card for entry 4333681

Structure parameters

• Formula: C17 H21 Cl2 Ir O0 S2
• Calculated formula: C17 H21 Cl2 Ir S2
• SMILES: [Ir]1234567([CH]8=[CH]1C(=S)C([CH]2=[CH]38)=S)[c]1([c]6([c]7([c]4([c]51C)C)C)C)C.ClCCl
• Title of publication: π-Bonded Dithiolene Complexes: Synthesis, Molecular Structures, Electrochemical Behavior, and Density Functional Theory Calculations
• Authors of publication: Aurélie Damas; Lise-Marie Chamoreau; Andrew L. Cooksy; Anny Jutand; Hani Amouri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1409 - 1417
• a: 15.853 ± 0.002 Å
• b: 14.1687 ± 0.0012 Å
• c: 17.017 ± 0.003 Å
• α: 90°
• β: 91.915 ± 0.013°
• γ: 90°
• Cell volume: 3820.2 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1551
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No