Information card for entry 1567507

Structure parameters

• Formula: C70 H50 Cl2 Ir N3
• Calculated formula: C70 H50 Cl2 Ir N3
• Title of publication: Acid-base-induced fac → mer isomerization of luminescent iridium(iii) complexes
• Authors of publication: Yu. Gitlina, Anastasia; Fadaei-Tirani, Farzaneh; Ruggi, Albert; Plaice, Carolina; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.85396 ± 0.00012 Å
• b: 14.21567 ± 0.00012 Å
• c: 14.60645 ± 0.00014 Å
• α: 100.275 ± 0.0008°
• β: 100.655 ± 0.0008°
• γ: 105.286 ± 0.0007°
• Cell volume: 2647.62 ± 0.04 ų
• Cell temperature: 139.99 ± 0.1 K
• Ambient diffraction temperature: 139.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0163
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No