Information card for entry 1567510

Structure parameters

• Formula: C35.5 H26 Cl F6 Ir N4 O4 S2
• Calculated formula: C35.5 H26 Cl F6 Ir N4 O4 S2
• 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: 27.8756 ± 0.0002 Å
• b: 12.7084 ± 0.00009 Å
• c: 20.40752 ± 0.00014 Å
• α: 90°
• β: 104.608 ± 0.0007°
• γ: 90°
• Cell volume: 6995.75 ± 0.09 ų
• Cell temperature: 140.01 ± 0.1 K
• Ambient diffraction temperature: 140.01 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No