Information card for entry 7246216

Structure parameters

• Chemical name: PAA F4TCNQ
• Formula: C30.5 H10 Cl F4 N5 O3
• Calculated formula: C30.5 H10 Cl F4 N5 O3
• SMILES: ClCCl.FC1=C(F)C(=C(C#N)C#N)C(F)=C(F)C1=C(C#N)C#N.O1c2cccc3Oc4cccc5Oc6cccc1c6N(c23)c45
• 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: 17.1173 ± 0.0006 Å
• b: 19.0311 ± 0.0005 Å
• c: 16.148 ± 0.0006 Å
• α: 90°
• β: 109.49 ± 0.003°
• γ: 90°
• Cell volume: 4959 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No