Information card for entry 7227675

Structure parameters

• Formula: C21 H27 N3 O9
• Calculated formula: C21 H27 N3 O9
• SMILES: O=C(NCCCC(=O)O)c1cc(cc(C(=O)NCCCC(=O)O)c1)C(=O)NCCCC(=O)O
• Title of publication: Benzene-1,3,5-tricarboxamide n-alkyl ester and carboxylic acid derivatives: tuneable structural, morphological and thermal properties
• Authors of publication: Lynes, Amy D.; Hawes, Chris S.; Ward, Edward N.; Haffner, Benjamin; Möbius, Matthias E.; Byrne, Kevin; Schmitt, Wolfgang; Pal, Robert; Gunnlaugsson, Thorfinnur
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1427
• a: 4.9042 ± 0.0002 Å
• b: 16.9098 ± 0.0006 Å
• c: 17.0515 ± 0.0007 Å
• α: 77.472 ± 0.003°
• β: 87.209 ± 0.004°
• γ: 83.111 ± 0.003°
• Cell volume: 1370.05 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No