Crystallography Open Database

Information card for entry 7240709

Preview

Coordinates	7240709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	fluorinated chalcone
Chemical name	(E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
Formula	C15 H9 F3 O
Calculated formula	C15 H9 F3 O
SMILES	Fc1c(/C=C/C(=O)c2ccc(F)cc2)c(F)ccc1
Title of publication	Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material
Authors of publication	Borges, I. D.; Danielli, J. A. V.; Silva, V. E. G.; Sallum, L. O.; Queiroz, J. E.; Dias, L. D.; Iermak, I.; Aquino, G. L. B.; Camargo, A. J.; Valverde, C.; Osório, F. A. P.; Baseia, B.; Napolitano, H. B.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	38
Pages of publication	22542 - 22555
a	11.2133 ± 0.0005 Å
b	9.1206 ± 0.0004 Å
c	12.1021 ± 0.0005 Å
α	90°
β	100.356 ± 0.002°
γ	90°
Cell volume	1217.54 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
258136 (current)	2020-10-06	cif/ Updating files of 7240709 Original log message: Adding full bibliography for 7240709.cif.	7240709.cif
253143	2020-06-13	cif/ Adding structures of 7240709 via cif-deposit CGI script.	7240709.cif