Information card for entry 4132292

Structure parameters

• Common name: Benzo-TTF-C4P, TCNQ
• Chemical name: Benzo-TTF-calixpyrrole-TCNQ Charge-transfer complex
• Formula: C84.97 H52.97 Cl2.91 N12 S16
• Calculated formula: C84.97 H52.97 Cl2.91 N12 S16
• 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: 10.427 ± 0.002 Å
• b: 18.683 ± 0.004 Å
• c: 25.279 ± 0.005 Å
• α: 108.28 ± 0.03°
• β: 97.96 ± 0.03°
• γ: 91.64 ± 0.03°
• Cell volume: 4617.4 ± 1.9 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1738
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No