Information card for entry 4079730

Structure parameters

• Common name: [Cp*Ir(kappa2-2,4-pyridinedicarboxylic acid)Cl]
• Formula: C17 H19 Cl Ir N O4
• Calculated formula: C17 H19 Cl Ir N O4
• SMILES: [Ir]12345(Cl)([n]6c(cccc6C(=O)O)C(=O)O1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Organometallic Iridium Catalysts Based on Pyridinecarboxylate Ligands for the Oxidative Splitting of Water
• Authors of publication: Bucci, Alberto; Savini, Arianna; Rocchigiani, Luca; Zuccaccia, Cristiano; Rizzato, Silvia; Albinati, Alberto; Llobet, Antoni; Macchioni, Alceo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8071
• a: 7.475 ± 0.0006 Å
• b: 14.0637 ± 0.0012 Å
• c: 15.9427 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0187
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No