Information card for entry 7041736

Structure parameters

• Formula: C31 H33 Cl F6 Ir N2 P S2
• Calculated formula: C31 H33 Cl F6 Ir N2 P S2
• SMILES: [Ir]12345(Cl)([S]=C6N(C[S]1c1ccccc1)c1c(cccc1)N6Cc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Complexes of (η(5)-Cp*)Ir(iii) with 1-benzyl-3-phenylthio/selenomethyl-1,3-dihydrobenzoimidazole-2-thione/selenone: catalyst for oxidation and 1,2-substituted benzimidazole synthesis.
• Authors of publication: Sharma, Alpesh K.; Joshi, Hemant; Bhaskar, Renu; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2228 - 2237
• a: 8.0195 ± 0.0014 Å
• b: 19.158 ± 0.003 Å
• c: 22.138 ± 0.004 Å
• α: 90°
• β: 91.279 ± 0.003°
• γ: 90°
• Cell volume: 3400.4 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No