Information card for entry 1516140

Structure parameters

• Formula: C48 H47.38 B Cl Ir N4 O0.19
• Calculated formula: C48 H47.384 B Cl Ir N4 O0.192
• SMILES: c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[n+]1cccc2c1c1cn(n[n]1[Ir]13452(Cl)[c]2([c]4([c]3([c]1([c]52C)C)C)C)C)c1ccccc1.O
• 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: 16.815 ± 0.0002 Å
• b: 17.575 ± 0.0002 Å
• c: 28.6833 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8476.59 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No