Crystallography Open Database

Information card for entry 4514608

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514608.cif
219793	2019-10-28	cif/ Adding structures of 4514608 via cif-deposit CGI script.	4514608.cif