Information card for entry 4129150

Structure parameters

• Formula: C50 H38 F24 N4 P4 S4
• Calculated formula: C50 H38 F24 N4 P4 S4
• SMILES: [n+]12ccc(c3cc[n+](cc3)Cc3ccc4cc(C[n+]5ccc(c6cc[n+](cc6)Cc6ccc7cc(C2)ccc7c6)cc5)ccc4c3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S1C=CSC1=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Combining Intra- and Intermolecular Charge Transfer with Polycationic Cyclophanes to Design 2D Tessellations.
• Authors of publication: Cetin, Muhammet Mustafa; Beldjoudi, Yassine; Roy, Indranil; Anamimoghadam, Ommid; Bae, Youn Jue; Young, Ryan M.; Krzyaniak, Matthew D.; Stern, Charlotte L.; Philp, Douglas; Alsubaie, Fehaid M.; Wasielewski, Michael R.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 9.8431 ± 0.0011 Å
• b: 11.9705 ± 0.0015 Å
• c: 13.632 ± 0.0016 Å
• α: 76.406 ± 0.007°
• β: 88.334 ± 0.006°
• γ: 73.114 ± 0.006°
• Cell volume: 1492.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.107
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No