Information card for entry 7120433

Structure parameters

• Formula: C47 H34 N4 O9
• Calculated formula: C47 H34 N4 O9
• SMILES: c12c(c3c(c4c1C(=O)N(C4=O)Cc1ccccc1)C(=O)N(C3=O)Cc1ccccc1)C(=O)N(C2=O)Cc1ccccc1.CC(=O)C
• 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: 19.8152 ± 0.0006 Å
• b: 22.7474 ± 0.0007 Å
• c: 25.646 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11559.8 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No