Information card for entry 1571564

Structure parameters

• Formula: C86 H56 Cl10 N2 O4 S2
• Calculated formula: C86 H56 Cl10 N2 O4 S2
• Title of publication: A nine-ring fused terrylene diimide exhibits switching between red TADF and near-IR room temperature phosphorescence.
• Authors of publication: Jha, Shivangee; Mehra, Kundan Singh; Dey, Mandira; S, Sujesh; Ghosh, Debashree; Mondal, Pradip Kumar; Polentarutti, Maurizio; Sankar, Jeyaraman
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 8974 - 8981
• a: 16.8 ± 0.003 Å
• b: 18.2 ± 0.004 Å
• c: 18.9 ± 0.004 Å
• α: 110 ± 0.03°
• β: 101 ± 0.03°
• γ: 106 ± 0.03°
• Cell volume: 4953 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2818
• Residual factor for significantly intense reflections: 0.1993
• Weighted residual factors for significantly intense reflections: 0.5119
• Weighted residual factors for all reflections included in the refinement: 0.5644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.514
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No