Crystallography Open Database

Information card for entry 7223727

Preview

Coordinates	7223727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H28 Cl2 N10
Calculated formula	C16 H28 Cl2 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	19.847 ± 0.004 Å
b	9.616 ± 0.0019 Å
c	23.793 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4540.9 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.152
Residual factor for significantly intense reflections	0.1101
Weighted residual factors for significantly intense reflections	0.2366
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	7223727.cif
173491	2016-01-05	cif/ Adding structures of 7223725, 7223726, 7223727, 7223728 via cif-deposit CGI script.	7223727.cif