Information card for entry 7044969

Structure parameters

• Formula: C26 H32 Cl Ir N2 O4
• Calculated formula: C26 H32 Cl Ir N2 O4
• SMILES: [Ir]12345(Cl)(N(C(=O)c6c1c(OC)c(OC)c(OC)c6)c1c[n+](ccc1)C)[c]1([c]4([c]3([c]2([c]51C)C)C)C)C
• Title of publication: A mesoionic nitrogen-donor ligand: structure, iridium coordination, and catalytic effects.
• Authors of publication: Navarro, Miquel; Li, Mo; Bernhard, Stefan; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 659 - 662
• a: 15.5088 ± 0.0003 Å
• b: 13.34471 ± 0.00014 Å
• c: 24.9142 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5156.25 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No