Information card for entry 7062690

Structure parameters

• Formula: C64 H49 Cl4 F6 Ir N5 O P S3
• Calculated formula: C64 H49 Cl4 F6 Ir N5 O P S3
• Title of publication: Autofluorescence-free in vivo imaging using a cyclometalated iridium complex with afterglow luminescence
• Authors of publication: Liu, Yawei; Li, Yanzhong; Pu, Tao; Pei, Yuetian; Fan, Yiwei; Xu, Congjian; Li, Fuyou
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 36
• Pages of publication: 16794 - 16798
• a: 10.6615 ± 0.0005 Å
• b: 14.8511 ± 0.0007 Å
• c: 19.484 ± 0.001 Å
• α: 100.189 ± 0.001°
• β: 94.72 ± 0.002°
• γ: 94.414 ± 0.001°
• Cell volume: 3012.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No