Information card for entry 1516139

Structure parameters

• Formula: C26 H32 Cl F6 Ir N4 O0.5 P
• Calculated formula: C26 H32 Cl F6 Ir N4 O0.5 P
• SMILES: [Ir]12345(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[n]1ccccc1n1c5c(C)[n+](n1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CCOCC
• 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: 8.6499 ± 0.0001 Å
• b: 30.9257 ± 0.0003 Å
• c: 11.9013 ± 0.0002 Å
• α: 90°
• β: 95.343 ± 0.001°
• γ: 90°
• Cell volume: 3169.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No