Crystallography Open Database

Information card for entry 7216061

Preview

Coordinates	7216061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 N4 O S
Calculated formula	C8 H14 N4 O S
SMILES	S(c1nnc(C(C)(C)C)c(=O)n1N)C
Title of publication	Exploring polymorphism by solvent mediation in potentially active herbicide Metribuzin: A subtle interplay of weak intermolecular interactions
Authors of publication	Chopra, Deepak; Mohan, T. P.; Rao, K. Sundaraja; Row, T. N. Guru
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	62
Pages of publication	374
a	6.45 ± 0.002 Å
b	9.401 ± 0.004 Å
c	9.965 ± 0.004 Å
α	76.674 ± 0.005°
β	76.909 ± 0.005°
γ	70.19 ± 0.005°
Cell volume	545.9 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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
180491 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216061.cif
114328	2014-05-23	cif/ Adding structures of 7216061, 7216062 via cif-deposit CGI script.	7216061.cif