Information card for entry 4120369

Structure parameters

• Formula: C64 H54 F24 N6 P4
• Calculated formula: C64 H54 F24 N6 P4
• SMILES: c1cc2cc[n+]1Cc1ccc(C[n+]3ccc(cc3)c3ccc(c4ccc(c5cc[n+](cc5)Cc5ccc(C[n+]6ccc(c7ccc(c8ccc2cc8)cc7)cc6)cc5)cc4)cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor
• Authors of publication: Michal Juríček; Jonathan C. Barnes; Edward J. Dale; Wei-Guang Liu; Nathan L. Strutt; Carson J. Bruns; Nicolaas A. Vermeulen; Kala C. Ghooray; Amy A. Sarjeant; Charlotte L. Stern; Youssry Y. Botros; William A. Goddard; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12736 - 12746
• a: 20.2776 ± 0.0008 Å
• b: 12.0433 ± 0.0005 Å
• c: 14.5105 ± 0.0007 Å
• α: 90°
• β: 108.579 ± 0.003°
• γ: 90°
• Cell volume: 3358.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0678
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes