Information card for entry 7130859

Structure parameters

• Formula: C111 H84 N12
• Calculated formula: C111 H84 N12
• SMILES: N1(c2ccc(c3nc(nc(n3)c3ccccc3)c3ccccc3)cc2)c2c3cc(cc2)Cc2cc4C(c5c(N(c4cc2)c2ccc(c4nc(nc(n4)c4ccccc4)c4ccccc4)cc2)ccc(c5)Cc2cc4C(c5c(N(c4cc2)c2ccc(c4nc(nc(n4)c4ccccc4)c4ccccc4)cc2)ccc(c5)Cc2cc(c1cc2)C3(C)C)(C)C)(C)C
• Title of publication: A novel thermally activated delayed fluorescence macrocycle
• Authors of publication: Zhou, He-Ye; Zhang, Da-Wei; Han, Xiao-Ni; Han, Ying; Chen, Chuan-Feng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.0996 ± 0.0002 Å
• b: 18.384 ± 0.0003 Å
• c: 23.2467 ± 0.0003 Å
• α: 97.768 ± 0.001°
• β: 90.216 ± 0.001°
• γ: 109.991 ± 0.001°
• Cell volume: 5205.23 ± 0.14 ų
• Cell temperature: 170 ± 0.13 K
• Ambient diffraction temperature: 170 ± 0.13 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No