Crystallography Open Database

Information card for entry 7242800

Preview

Coordinates	7242800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 F3 N5 O2 S
Calculated formula	C11 H18 F3 N5 O2 S
SMILES	S(c1[nH+]c(nc(n1)NCC)NC(C)C)C.[O-]C(=O)C(F)(F)F
Title of publication	Driving a sustainable application of s-triazine ametryn and atrazine herbicides through multicomponent crystals with improved solubility
Authors of publication	da Silva, Amandha Kaiser; Diniz, Luan F.; Tenorio, Juan C.; Nazário, Carlos E. D.; Ribeiro, Caue; Carvalho Jr, Paulo S.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	24
Pages of publication	4252 - 4263
a	8.2238 ± 0.0003 Å
b	10.1689 ± 0.0003 Å
c	19.8066 ± 0.0005 Å
α	90°
β	99.017 ± 0.003°
γ	90°
Cell volume	1635.9 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0948
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
267102 (current)	2021-07-05	cif/ Updating files of 7242798, 7242799, 7242800, 7242801 Original log message: Adding full bibliography for 7242798--7242801.cif.	7242800.cif
265079	2021-05-11	cif/ Adding structures of 7242798, 7242799, 7242800, 7242801 via cif-deposit CGI script.	7242800.cif