Information card for entry 4513895

Structure parameters

• Formula: C20 H24 Cl2 Ir N3
• Calculated formula: C20 H24 Cl2 Ir N3
• SMILES: c1cccc2[n]1[Ir]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)([n]1c(cccc1)N2)Cl.[Cl-]
• Title of publication: An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)
• Authors of publication: Bucci, Alberto; Menendez Rodriguez, Gabriel; Bellachioma, Gianfranco; Zuccaccia, Cristiano; Poater, Albert; Cavallo, Luigi; Macchioni, Alceo
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4559
• a: 9.263 ± 0.004 Å
• b: 13.429 ± 0.005 Å
• c: 17.935 ± 0.007 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 2231 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No