Information card for entry 1565430

Structure parameters

• Formula: C29 H21 F6 N2 P
• Calculated formula: C29 H21 F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n+]1(ccc(cc1)c1ccc(/C(=C/c2c3c(cc4ccccc24)cccc3)C#N)cc1)C
• Title of publication: An unexpected non-conjugated AIEgen with a discrete dimer for pure intermolecular through-space charge transfer emission
• Authors of publication: Jiang, Xiujie; Tao, Wei; Chen, Cheng; Xu, Guoyong; Zhang, Haoke; Wei, Peifa
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.285 Å
• b: 8.039 Å
• c: 29.472 Å
• α: 90°
• β: 99.66°
• γ: 90°
• Cell volume: 2402.23 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1218
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No