Crystallography Open Database

Information card for entry 7216062

Preview

Coordinates	7216062.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(=O)n1N)C(C)(C)C)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	14.182 ± 0.009 Å
b	9.295 ± 0.006 Å
c	8.723 ± 0.005 Å
α	90°
β	104.309 ± 0.01°
γ	90°
Cell volume	1114.2 ± 1.2 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
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	0.0731
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	0.817
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
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.	7216062.cif
114328	2014-05-23	cif/ Adding structures of 7216061, 7216062 via cif-deposit CGI script.	7216062.cif