Information card for entry 4122225

Structure parameters

• Common name: Benzo-TTF-C4P TBAF C60
• Chemical name: Benzo-tetrathiafluvalene-calix[4]pyrrole-fullerene(C60)-Tetrabutylammonium fluoride
• Formula: C136 H80 F N5 S16
• Calculated formula: C136 H80 F N5 S16
• Title of publication: Ion-Regulated Allosteric Binding of Fullerenes (C60 and C70) by Tetrathiafulvalene-Calix[4]pyrroles.
• Authors of publication: Davis, Christina M.; Lim, Jong Min; Larsen, Karina R.; Kim, Dong Sub; Sung, Young Mo; Lyons, Dani M.; Lynch, Vincent M.; Nielsen, Kent A.; Jeppesen, Jan O.; Kim, Dongho; Park, Jung Su; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 29
• Pages of publication: 10410 - 10417
• a: 18.7465 ± 0.0008 Å
• b: 18.7465 ± 0.0008 Å
• c: 14.7998 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5201.1 ± 0.4 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.3329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No