Information card for entry 4122223

Structure parameters

• Common name: [Benzo-TTF-C4P]THACl-C70
• Chemical name: Benzo-tetrathiafulvalene-calix[4]pyrrole-THACl-fullerene (C70)
• Formula: C166 H124 Cl5 N5 S16
• Calculated formula: C166 H124 Cl5 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: 21.845 ± 0.004 Å
• b: 21.527 ± 0.004 Å
• c: 29.676 ± 0.006 Å
• α: 90°
• β: 106.2 ± 0.03°
• γ: 90°
• Cell volume: 13401 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.3227
• Weighted residual factors for all reflections included in the refinement: 0.3477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.767
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No