Information card for entry 7044968

Structure parameters

• Formula: C18 H22 I N3 O4
• Calculated formula: C18 H22 I N3 O4
• SMILES: c1c(cc(c(c1OC)OC)OC)C(=O)Nc1c[n+](ccc1)C.C(#N)C.[I-]
• 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: 9.7654 ± 0.0001 Å
• b: 8.6693 ± 0.0001 Å
• c: 23.9759 ± 0.0003 Å
• α: 90°
• β: 101.612 ± 0.001°
• γ: 90°
• Cell volume: 1988.24 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No