Information card for entry 4130226

Structure parameters

• Formula: C131 H112 F48 N16 O P8
• Calculated formula: C131 H112 F48 N16 O P8
• 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: 9.6472 ± 0.0002 Å
• b: 14.2251 ± 0.0004 Å
• c: 26.6001 ± 0.0007 Å
• α: 90°
• β: 93.415 ± 0.0014°
• γ: 90°
• Cell volume: 3643.91 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 6
• 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: 0.107
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No