Information card for entry 4132360

Structure parameters

• Formula: C53 H45 F24 N8 P4 S2
• Calculated formula: C53 H45 F24 N8 P4 S2
• SMILES: [P](F)(F)(F)(F)(F)[F-].s1c2nc3sc(nc13)c1ccc(Cc3ccc(cc3)C[n+]3ccc(c4ccc(cc4)c4cc[n+](cc4)Cc4ccc(C[n+]5ccc2cc5)cc4)cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.CC#N
• Title of publication: ExTzBox: A Glowing Cyclophane for Live-Cell Imaging.
• Authors of publication: Roy, Indranil; Bobbala, Sharan; Zhou, Jiawang; Nguyen, Minh T.; Nalluri, Siva Krishna Mohan; Wu, Yilei; Ferris, Daniel P.; Scott, Evan Alexander; Wasielewski, Michael R.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 23
• Pages of publication: 7206 - 7212
• a: 10.8385 ± 0.0014 Å
• b: 18.879 ± 0.003 Å
• c: 13.905 ± 0.002 Å
• α: 90°
• β: 91.968 ± 0.003°
• γ: 90°
• Cell volume: 2843.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No