Information card for entry 7215480

Structure parameters

• Formula: C23 H37 N O6
• Calculated formula: C23 H37 N O6
• SMILES: O=C(O)Cc1c(C)c(CC(=O)[O-])c(C)c(CC(=O)O)c1C.[NH2+]([C@H](C)CC)[C@H](C)CC
• Title of publication: The role of secondary ammonium cations in controlling the conformation of C3-symmetric acid moieties and its implication for the design of supramolecular capsules
• Authors of publication: Adalder, Tapas Kumar; Dastidar, Parthasarathi
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4867
• a: 8.405 ± 0.011 Å
• b: 16.69 ± 0.02 Å
• c: 9.156 ± 0.013 Å
• α: 90°
• β: 117.32 ± 0.08°
• γ: 90°
• Cell volume: 1141 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No