Crystallography Open Database

Information card for entry 7242799

Preview

Coordinates	7242799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 N6 O3 S
Calculated formula	C9 H18 N6 O3 S
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	9.1659 ± 0.0007 Å
b	9.5067 ± 0.0008 Å
c	9.6825 ± 0.0008 Å
α	77.541 ± 0.007°
β	72.346 ± 0.007°
γ	67.479 ± 0.007°
Cell volume	737.89 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0861
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.195
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
267102 (current)	2021-07-05	cif/ Updating files of 7242798, 7242799, 7242800, 7242801 Original log message: Adding full bibliography for 7242798--7242801.cif.	7242799.cif
265079	2021-05-11	cif/ Adding structures of 7242798, 7242799, 7242800, 7242801 via cif-deposit CGI script.	7242799.cif