Information card for entry 4514608

Structure parameters

• Formula: C22 H21 F3 N2 O2
• Calculated formula: C22 H21 F3 N2 O2
• SMILES: c1c(cc(cc1)C(F)(F)F)Nc1c(C(=O)[O-])cccc1.c1cccc(CC[NH3+])c1
• Title of publication: Supramolecular Gels Derived from Simple Organic Salts of Flufenamic Acid: Design, Synthesis, Structures, and Plausible Biomedical Application
• Authors of publication: Parveen, Rumana; Jayamma, Bandi; Dastidar, Parthasarathi
• Journal of publication: ACS Biomaterials Science & Engineering
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 2180
• a: 14.751 ± 0.015 Å
• b: 33.72 ± 0.03 Å
• c: 8.39 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4173 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No