Crystallography Open Database

Information card for entry 4514609

Preview

Coordinates	4514609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 F3 N2 O4
Calculated formula	C17 H19 F3 N2 O4
SMILES	[O-]C(=O)c1c(Nc2cc(C(F)(F)F)ccc2)cccc1.OCC([NH3+])CO
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	6.55 ± 0.012 Å
b	8.043 ± 0.015 Å
c	16.75 ± 0.03 Å
α	86.878 ± 0.018°
β	89.257 ± 0.018°
γ	87.524 ± 0.018°
Cell volume	880 ± 3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219794 (current)	2019-10-28	cif/ Adding structures of 4514609 via cif-deposit CGI script.	4514609.cif