Information card for entry 7227673

Structure parameters

• Formula: C24 H43 N3 O14
• Calculated formula: C24 H43 N3 O14
• SMILES: O=C(NCCCCC(=O)O)c1cc(cc(c1)C(=O)NCCCCC(=O)O)C(=O)NCCCCC(=O)O.O.O.O.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: 24.6517 ± 0.0013 Å
• b: 4.7182 ± 0.0003 Å
• c: 25.6558 ± 0.0012 Å
• α: 90°
• β: 96.827 ± 0.004°
• γ: 90°
• Cell volume: 2962.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No