Information card for entry 7043136

Structure parameters

• Formula: C33 H23 F15 N4 O2
• Calculated formula: C33 H23 F15 N4 O2
• SMILES: FC(F)(C(=O)Nc1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O1CCCC1
• Title of publication: Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine–fluorine interactions
• Authors of publication: Arnedo-Sánchez, Leticia; Nonappa, Nonappa; Bhowmik, Sandip; Hietala, Sami; Puttreddy, Rakesh; Lahtinen, Manu; De Cola, Luisa; Rissanen, Kari
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 5.7081 ± 0.0005 Å
• b: 10 ± 0.0007 Å
• c: 56.029 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3198.2 ± 0.4 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No