Information card for entry 4132293

Structure parameters

• Common name: THA TCNQ radical anion
• Chemical name: Tetrahexylammonium 2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile
• Formula: C36 H56 N5
• Calculated formula: C36 H56 N5
• SMILES: C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.C(CCCCC)[N+](CCCCCC)(CCCCCC)CCCCCC
• 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: 11.342 ± 0.002 Å
• b: 11.983 ± 0.002 Å
• c: 15.853 ± 0.003 Å
• α: 103.65 ± 0.03°
• β: 104.69 ± 0.03°
• γ: 93.17 ± 0.03°
• Cell volume: 2010.1 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1747
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.2697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No