Crystallography Open Database

Information card for entry 7245548

Preview

Coordinates	7245548.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Metamitron-Naringenin
Formula	C25 H22 N4 O6
Calculated formula	C25 H22 N4 O6
SMILES	O=c1n(N)c(nnc1c1ccccc1)C.Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)cc1
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	11.8352 ± 0.0012 Å
b	14.4349 ± 0.0012 Å
c	6.7368 ± 0.0008 Å
α	90°
β	105.77 ± 0.012°
γ	90°
Cell volume	1107.6 ± 0.2 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	7245548.cif
278096	2022-09-23	cif/ Adding structures of 7245547, 7245548, 7245549 via cif-deposit CGI script.	7245548.cif