Information card for entry 4085544

Structure parameters

• Formula: C30 H29 F11 Ir N5 O6 S2
• Calculated formula: C30 H29 F11 Ir N5 O6 S2
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(c1c([n+](ccc1)C)c1c5[n+](nn1C)Cc1c(F)c(F)c(F)c(F)c1F)[N]#CC.O=S(=O)([O-])C(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Controlling the Selectivity of C‒H Activation in Pyridinium Triazolylidene Iridium Complexes: Mechanistic Details and Influence of Remote Substituents
• Authors of publication: Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Clot, Eric; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 858
• a: 11.0597 ± 0.0003 Å
• b: 12.5524 ± 0.0004 Å
• c: 13.4151 ± 0.0004 Å
• α: 98.72 ± 0.003°
• β: 106.596 ± 0.003°
• γ: 94.814 ± 0.003°
• Cell volume: 1748.17 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0507
• 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