Crystallography Open Database

Information card for entry 7223725

Preview

Coordinates	7223725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 Cl N5
Calculated formula	C8 H14 Cl N5
SMILES	Clc1nc(nc(n1)NC(C)C)NCC
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	34.2012 ± 0.0019 Å
b	10.3247 ± 0.0006 Å
c	12.1234 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4281 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
175961 (current)	2016-02-05	cif/ Updating files of 7223725, 7223726, 7223727, 7223728 Original log message: Adding full bibliography for 7223725--7223728.cif.	7223725.cif
173491	2016-01-05	cif/ Adding structures of 7223725, 7223726, 7223727, 7223728 via cif-deposit CGI script.	7223725.cif