Information card for entry 1554193

Structure parameters

• Common name: Phenyl-capped tetra(aniline)-ES bis(perchlorate) tetrahydrofuran solvate; [TANI-ES](ClO4)2.2THF
• Chemical name: N1,N1?-(1,4-phenylene)-bis(N4-phenylbenzene-1,4-diamine) dication bis(perchlorate) tetrahydrofuran solvate
• Formula: C38 H42 Cl2 N4 O10
• Calculated formula: C38 H42 Cl2 N4 O10
• Title of publication: Tipping the polaron‒bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD-DFT
• Authors of publication: Mills, Benjamin M.; Shao, Zhecheng; Flynn, Stephanie R.; Rannou, Patrice; Lindsay, David M.; Fey, Natalie; Faul, Charl F. J.
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 103
• a: 7.6185 ± 0.0007 Å
• b: 16.5025 ± 0.0016 Å
• c: 14.1512 ± 0.0014 Å
• α: 90°
• β: 92.267 ± 0.006°
• γ: 90°
• Cell volume: 1777.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No