Information card for entry 4122224

Structure parameters

• Common name: [TTF-C4P]-C60-TOACl
• Chemical name: Tetrathiafulvalene-calix[4]pyrrole-C60-TOACl
• Formula: C160 H152 Cl N5 S24
• Calculated formula: C160 H152 Cl N5 S24
• SMILES: S1c2c(SC1=C1SC(=C(S1)SCCC)SCCC)c1[nH]c2C(c2[nH]c(C(c3[nH]c(C(c4[nH]c([C]1(C)C)c1SC(Sc41)=C1SC(=C(S1)SCCC)SCCC)(C)C)c1c3SC(=C3SC(=C(S3)SCCC)SCCC)S1)(C)C)c1SC(Sc21)=C1SC(=C(S1)SCCC)SCCC)(C)C.[Cl-].[N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)CCCCCCCC.c12c3c4c5c6c1c1c7c6c6c8c5c5c4c4c9c3c3c2c2c1c1c%10c7c7c6c6c8c8c5c5c4c4c9c9c3c3c2c1c1c2c3c9c3c4c4c5c8c5c6c6c7c%10c1c1c2c3c4c5c61
• 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: 19.557 ± 0.006 Å
• b: 19.323 ± 0.006 Å
• c: 37.662 ± 0.012 Å
• α: 90°
• β: 98.973 ± 0.006°
• γ: 90°
• Cell volume: 14058 ± 8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2271
• Residual factor for significantly intense reflections: 0.193
• Weighted residual factors for significantly intense reflections: 0.4031
• Weighted residual factors for all reflections included in the refinement: 0.4166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No