Information card for entry 7118699

Structure parameters

• Formula: C29 H35 Cl Ir N O2
• Calculated formula: C29 H35 Cl Ir N O2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(c2cc(ccc2C=[N]1c1ccc(C(C)(C)C)cc1)C(=O)OC)Cl)C)C)C)C
• Title of publication: Photochemical water oxidation by cyclometalated iridium(iii) complexes: a mechanistic insight.
• Authors of publication: Mukhopadhyay, Sujay; Singh, Roop Shikha; Biswas, Arnab; Pandey, Daya Shankar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 19
• Pages of publication: 3840 - 3843
• a: 8.5776 ± 0.0003 Å
• b: 11.6804 ± 0.0004 Å
• c: 14.133 ± 0.0005 Å
• α: 98.609 ± 0.0017°
• β: 98.743 ± 0.0017°
• γ: 101.874 ± 0.0016°
• Cell volume: 1345.4 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No