Crystallography Open Database

Information card for entry 7245547

Preview

Coordinates	7245547.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Metamitron-Cinnamic acid
Formula	C19 H18 N4 O3
Calculated formula	C19 H18 N4 O3
SMILES	O=c1n(N)c(nnc1c1ccccc1)C.O=C(O)/C=C/c1ccccc1
Title of publication	Cocrystal engineering strategy for sustained release and leaching reduction of herbicides: a case study of metamitron
Authors of publication	Xiao, Yuntian; Wu, Chuanhua; Zhou, Ling; Yin, Qiuxiang; Yang, Jingxiang
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	20
Pages of publication	8088 - 8099
a	9.5056 ± 0.0005 Å
b	28.8708 ± 0.0009 Å
c	13.6219 ± 0.0008 Å
α	90°
β	114.812 ± 0.005°
γ	90°
Cell volume	3393.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	123.15 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	0.0756
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
278986 (current)	2022-11-07	cif/ Updating files of 7245547, 7245548, 7245549 Original log message: Adding full bibliography for 7245547--7245549.cif.	7245547.cif
278096	2022-09-23	cif/ Adding structures of 7245547, 7245548, 7245549 via cif-deposit CGI script.	7245547.cif