Information card for entry 1516146

Structure parameters

• Formula: C30 H35 F6 Ir N8 O6 S2
• Calculated formula: C30 H35 F6 Ir N8 O6 S2
• SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.C[n+]1nn(c(c1c1ccccn1)[Ir]12345([n]6ccccc6c6c1[n+](C)nn6C)[c]1([c]4([c]3([c]2([c]51C)C)C)C)C)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: 17.0427 ± 0.0007 Å
• b: 12.0904 ± 0.0005 Å
• c: 18.0154 ± 0.0008 Å
• α: 90°
• β: 108.807 ± 0.005°
• γ: 90°
• Cell volume: 3513.9 ± 0.3 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: 0.0507
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No