Crystallography Open Database

Information card for entry 7223726

Preview

Coordinates	7223726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 Cl N5
Calculated formula	C7 H12 Cl N5
SMILES	Clc1nc(nc(n1)NCC)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	4.439 ± 0.0009 Å
b	11.98 ± 0.002 Å
c	17.852 ± 0.004 Å
α	90°
β	94.04 ± 0.03°
γ	90°
Cell volume	947 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0455
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
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.	7223726.cif
173491	2016-01-05	cif/ Adding structures of 7223725, 7223726, 7223727, 7223728 via cif-deposit CGI script.	7223726.cif