Information card for entry 1560497

Structure parameters

• Formula: C18 H23 Cl Ir N O2
• Calculated formula: C18 H23 Cl Ir N O2
• SMILES: Cl[Ir]12345([n]6c(C(=O)O1)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)CCC
• Title of publication: Modulating the water oxidation catalytic activity of iridium complexes by functionalizing the Cp*-ancillary ligand: hints on the nature of the active species
• Authors of publication: Gatto, Giordano; De Palo, Alice; Carrasco, Ana C.; Pizarro, Ana M.; Zacchini, Stefano; Pampaloni, Guido; Marchetti, Fabio; Macchioni, Alceo
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2885 - 2895
• a: 8.2268 ± 0.0003 Å
• b: 14.3426 ± 0.0006 Å
• c: 14.7546 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0147
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No