Information card for entry 1516143

Structure parameters

• Formula: C32 H38 F6 Ir N5 O7 S2
• Calculated formula: C32 H38 F6 Ir N5 O7 S2
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(c1c(c2[n+](C)cccc2)n(C)n[n+]1c1c5cccc1)[N]#CC.[O-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.CC(=O)C
• 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: 24.2752 ± 0.0003 Å
• b: 11.5628 ± 0.0001 Å
• c: 27.0877 ± 0.0004 Å
• α: 90°
• β: 101.757 ± 0.002°
• γ: 90°
• Cell volume: 7443.72 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No