Crystallography Open Database

Information card for entry 2019375

2019374 << 2019375 >> 2019376

Preview

Coordinates	2019375.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,6-Dimethyl-2-thiouracil
Formula	C6 H8 N2 O S
Calculated formula	C6 H8 N2 O S
SMILES	N1C(=S)NC(=O)C(C)=C1C
Title of publication	N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
Authors of publication	Hützler, Wilhelm Maximilian; Egert, Ernst
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	241 - 249
a	6.8295 ± 0.001 Å
b	15.2624 ± 0.0018 Å
c	7.0948 ± 0.0011 Å
α	90°
β	112.336 ± 0.011°
γ	90°
Cell volume	684.04 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0587
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019375.cif
104729	2014-03-11	cif/ hkl/ Adding structures of 2019372, 2019373, 2019374, 2019375, 2019376, 2019377, 2019378, 2019379 via cif-deposit CGI script.	2019375.cif