Crystallography Open Database

Information card for entry 7223728

Preview

Coordinates	7223728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cl10 N10
Calculated formula	C20 H32 Cl10 N10
Title of publication	Persistence of a self-complementary N‒H⋯N tape motif in chloro-s-triazine crystals: crystal structures of simazine and atrazine herbicides and their polymorphic and inclusion behaviour
Authors of publication	Le, Thanh; Bhadbhade, Mohan; Gao, Jiabin; Hook, James M.; Marjo, Christopher E.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	962
a	11.908 ± 0.003 Å
b	19.374 ± 0.007 Å
c	15.441 ± 0.005 Å
α	90°
β	105.86 ± 0.02°
γ	90°
Cell volume	3426.7 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.6 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	0.2937
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for significantly intense reflections	0.2634
Weighted residual factors for all reflections included in the refinement	0.3773
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
175961 (current)	2016-02-05	cif/ Updating files of 7223725, 7223726, 7223727, 7223728 Original log message: Adding full bibliography for 7223725--7223728.cif.	7223728.cif
173491	2016-01-05	cif/ Adding structures of 7223725, 7223726, 7223727, 7223728 via cif-deposit CGI script.	7223728.cif