Information card for entry 7044970

Structure parameters

• Formula: C66 H84 Cl4 N8 O20
• Calculated formula: C66 H84 Cl4 N8 O20
• 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: 11.602 ± 0.0002 Å
• b: 13.0554 ± 0.0001 Å
• c: 12.1795 ± 0.0002 Å
• α: 90°
• β: 107.969 ± 0.002°
• γ: 90°
• Cell volume: 1754.83 ± 0.05 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No