Information card for entry 4120380

Structure parameters

• Formula: C98 H78 Cl6 F24 N8 P4
• Calculated formula: C98 H78 Cl6 F24 N8 P4
• SMILES: C1[n+]2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cc[n+](cc2)Cc2ccc(C[n+]3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3cc[n+](cc3)Cc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.c1(c(cc(cc1)Cl)Cl)Cl.c1ccc2c(c1)cc1cc3ccccc3cc1c2.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.c1(c(cc(cc1)Cl)Cl)Cl.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: 10.7789 ± 0.0003 Å
• b: 11.107 ± 0.0003 Å
• c: 21.1327 ± 0.0005 Å
• α: 81.978 ± 0.001°
• β: 88.551 ± 0.001°
• γ: 67.138 ± 0.001°
• Cell volume: 2307.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.047
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes