Information card for entry 4107160

Structure parameters

• Formula: C24 H30 F6 Ir N5 O6 S2
• Calculated formula: C24 H30 F6 Ir N5 O6 S2
• Title of publication: Evolution of Iridium-Based Molecular Catalysts during Water Oxidation with Ceric Ammonium Nitrate
• Authors of publication: Douglas B. Grotjahn; Derek B. Brown; Jessica K. Martin; David C. Marelius; Marie-Caline Abadjian; Hai N. Tran; Gregory Kalyuzhny; Kenneth S. Vecchio; Zephen G. Specht; Sara A. Cortes-Llamas; Valentin Miranda-Soto; Christoffel van Niekerk; Curtis E. Moore; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19024 - 19027
• a: 9.7906 ± 0.0005 Å
• b: 12.3495 ± 0.0007 Å
• c: 14.1529 ± 0.0008 Å
• α: 90.083 ± 0.001°
• β: 106.97 ± 0.001°
• γ: 111.328 ± 0.001°
• Cell volume: 1513.45 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No