Information card for entry 7120423

Structure parameters

• Formula: C39 H24 F3 N3 O6
• Calculated formula: C39 H24 F3 N3 O6
• SMILES: C1(=O)c2c(C(=O)N1Cc1ccc(cc1)F)c1C(=O)N(C(=O)c1c1C(=O)N(C(=O)c21)Cc1ccc(F)cc1)Cc1ccc(F)cc1.c1ccccc1
• Title of publication: One-step, green synthesis of a supramolecular organogelator based on mellitic triimide for the recognition of aromatic compounds
• Authors of publication: Mamada, Masashi; Minami, Tsuyoshi; Katagiri, Hiroshi; Omiya, Takafumi; Tokito, Shizuo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.1835 ± 0.0005 Å
• b: 11.1835 ± 0.0005 Å
• c: 44.034 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4769.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No