Information card for entry 1516142

Structure parameters

• Formula: C24 H30 F6 Ir N5 O6 S2
• Calculated formula: C24 H30 F6 Ir N5 O6 S2
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(c1ccc[n+](C)c1c1c5[n+](nn1C)C)[N]#CC.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights
• Authors of publication: Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan
• Journal of publication: Energy & Environmental Science
• Year of publication: 2014
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 2316
• a: 9.9198 ± 0.0002 Å
• b: 12.2357 ± 0.0003 Å
• c: 14.1911 ± 0.0003 Å
• α: 88.964 ± 0.002°
• β: 72.328 ± 0.002°
• γ: 67.558 ± 0.002°
• Cell volume: 1507.5 ± 0.07 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: 0.02
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No