Information card for entry 1516138

Structure parameters

• Formula: C20 H25 Cl F3 Ir N4 O3 S
• Calculated formula: C20 H25 Cl F3 Ir N4 O3 S
• SMILES: [Ir]12345(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[n]1ccccc1c1c5[n+](nn1C)C.[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: 8.92686 ± 0.00006 Å
• b: 16.30625 ± 0.00008 Å
• c: 16.1629 ± 0.00009 Å
• α: 90°
• β: 99.0197 ± 0.0005°
• γ: 90°
• Cell volume: 2323.64 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.017
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No