Information card for entry 7246215

Structure parameters

• Chemical name: TOTA F4BQ
• Formula: C21 H9 F2 N O4
• Calculated formula: C21 H9 F2 N O4
• Title of publication: Organic binary charge-transfer compounds of 2,2′ : 6′,2′′ : 6′′,6-trioxotriphenylamine and a pyrene-annulated azaacene as donors
• Authors of publication: Das, Rajorshi; Linseis, Michael; Schupp, Stefan M.; Gogesch, Franciska S.; Schmidt-Mende, Lukas; Winter, Rainer F.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 3652 - 3660
• a: 9.0452 ± 0.0006 Å
• b: 10.1512 ± 0.0007 Å
• c: 10.1574 ± 0.0007 Å
• α: 112.442 ± 0.005°
• β: 94.726 ± 0.005°
• γ: 115.784 ± 0.005°
• Cell volume: 740.8 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.05
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No