Information card for entry 4333680

Structure parameters

• Formula: C30 H40 F6 Ir2 O7 S4
• Calculated formula: C30 H39 F6 Ir2 O7 S4
• SMILES: [Ir]123456789([c]%10%11[cH]1[cH]2[cH]3[cH]4[c]5%11S[Ir]1234(S%10)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].O(CC)CC.O
• 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: 8.9356 ± 0.001 Å
• b: 12.285 ± 0.0019 Å
• c: 18.6118 ± 0.0017 Å
• α: 101.871 ± 0.016°
• β: 99.168 ± 0.01°
• γ: 97.776 ± 0.012°
• Cell volume: 1943.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No