Information card for entry 4130228

Structure parameters

• Formula: C42 H35 F24 N5 P4
• Calculated formula: C42 H35 F24 N5 P4
• Title of publication: Cooperative Reactivity in an Extended-Viologen-Based Cyclophane.
• Authors of publication: Dale, Edward J.; Ferris, Daniel P.; Vermeulen, Nicolaas A.; Henkelis, James J.; Popovs, Ilja; Juríček, Michal; Barnes, Jonathan C.; Schneebeli, Severin T.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 11
• Pages of publication: 3667 - 3670
• a: 11.465 ± 0.002 Å
• b: 22.063 ± 0.004 Å
• c: 23.253 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5881.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I c m a
• Hall space group symbol: -I 2b 2b
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No