Information card for entry 4132294

Structure parameters

• Common name: Benzo-TTFC4P Chloride
• Chemical name: Benzo-TTF-Calix[4]pyrrole radical cation Chloride salt
• Formula: C61 H46 Cl3 N4 S16
• Calculated formula: C61 H46 Cl3 N4 S16
• SMILES: c12C(c3c4c(c(C(c5c6c(c([nH]5)C(c5c7c(c(C(c(c8c1SC(=C1Sc9c(cccc9)S1)S8)[nH]2)(C)C)[nH]5)SC(=C1Sc2c(cccc2)S1)S7)(C)C)SC(=C1Sc2c(cccc2)S1)S6)(C)C)[nH]3)SC(=C1Sc2c(cccc2)S1)S4)(C)C.[Cl-].C(Cl)Cl
• Title of publication: Disparate Downstream Reactions Mediated by an Ionically Controlled Supramolecular Tristate Switch.
• Authors of publication: Park, Jung Su; Park, Jihye; Yang, Yun Jae; Tran, Trang Thu; Kim, In Su; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7598 - 7604
• a: 13.319 ± 0.008 Å
• b: 38.199 ± 0.02 Å
• c: 14.505 ± 0.008 Å
• α: 90°
• β: 112.908 ± 0.007°
• γ: 90°
• Cell volume: 6798 ± 7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.2458
• Residual factor for significantly intense reflections: 0.189
• Weighted residual factors for significantly intense reflections: 0.3411
• Weighted residual factors for all reflections included in the refinement: 0.3721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No