Information card for entry 7062952

Structure parameters

• Formula: C58 H40 F12 N4 O9 P2 S4
• Calculated formula: C58 H40 F12 N4 O9 P2 S4
• SMILES: S1C=CSC1=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1N2c3c(cc(C)cc3)c3ccc(C[n+]4cccc(c5ccc[n+](Cc6ccc(c7c(N8C(=O)c9ccc1c1c(C2=O)ccc(c91)C8=O)ccc(C)c7)cc6)c5)c4)cc3.O.O.O.O.O
• Title of publication: A cyclophane-based host–guest charge transfer complex for NIR-II photothermal conversion
• Authors of publication: Yang, Fei; Li, Yunong; Huang, Kecheng; Wei, Wei; Xu, Yanqing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 2901 - 2906
• a: 12.5817 ± 0.0003 Å
• b: 20.0466 ± 0.0004 Å
• c: 25.8921 ± 0.0005 Å
• α: 90°
• β: 93.079 ± 0.001°
• γ: 90°
• Cell volume: 6521.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No