Information card for entry 4122222

Structure parameters

• Chemical name: Tetrathiafulvalene-calix[4]pyrrole-TOACl-C70
• Formula: C172.6 H153.2 Cl6.2 N5 S24
• Calculated formula: C172.61 H153.22 Cl6.22 N5 S24
• 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: 19.601 ± 0.011 Å
• b: 20.274 ± 0.011 Å
• c: 20.336 ± 0.01 Å
• α: 74.425 ± 0.016°
• β: 81.702 ± 0.017°
• γ: 86.891 ± 0.019°
• Cell volume: 7702 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.3861
• Weighted residual factors for all reflections included in the refinement: 0.4004
• Goodness-of-fit parameter for all reflections included in the refinement: 2.259
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No