Information card for entry 7242258

Structure parameters

• Formula: C27 H39 N3 O9
• Calculated formula: C27 H39 N3 O9
• SMILES: O=C(NCC(=O)OC(C)(C)C)c1cc(cc(c1)C(=O)NCC(=O)OC(C)(C)C)C(=O)NCC(=O)OC(C)(C)C
• Title of publication: Experimental and computational diagnosis of the fluxional nature of a benzene-1,3,5-tricarboxamide-based hydrogen-bonded dimer
• Authors of publication: Raynal, Matthieu; Li, Yan; Troufflard, Claire; Przybylski, Cédric; Gontard, Geoffrey; Maistriaux, Thomas; Idé, Julien; Lazzaroni, Roberto; Bouteiller, Laurent; Brocorens, Patrick
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 13.6976 ± 0.0002 Å
• b: 15.5866 ± 0.0003 Å
• c: 28.4803 ± 0.0005 Å
• α: 90°
• β: 91.167 ± 0.001°
• γ: 90°
• Cell volume: 6079.25 ± 0.18 ų
• Cell temperature: 170 ± 1 K
• Ambient diffraction temperature: 170 ± 1 K
• Number of distinct elements: 4
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No