Information card for entry 7042378

Structure parameters

• Formula: C31 H38 F6 Ir N O5 P2 S4
• Calculated formula: C31 H38 F6 Ir N O5 P2 S4
• SMILES: [IrH2]123([P](c4c5c(sc4[C]3(=[O]2)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)cccc5)(C(C)C)C(C)C)OS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Cationic PCP iridaepoxide and carbene complexes for facile water elimination and activation processes.
• Authors of publication: Doyle, Lauren E.; Piers, Warren E.; Bi, David W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4346 - 4354
• a: 19.052 ± 0.0003 Å
• b: 16.367 ± 0.0008 Å
• c: 23.821 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7428 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No