Crystallography Open Database

Information card for entry 4510508

Preview

Coordinates	4510508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N6 O4 S5
Calculated formula	C22 H24 N6 O4 S5
SMILES	S(=O)(=O)([O-])[O-].s1c(NC(=S)Nc2ccccc2)[nH+]cc1C.s1c(NC(=S)Nc2ccccc2)[nH+]cc1C
Title of publication	Polymorphs of 1-(5-Methylthiazol-2-yl)-3-phenylthiourea and Various Anion-Assisted Assemblies of Two Positional Isomers
Authors of publication	Phukan, Nithi; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2640
a	11.1939 ± 0.0013 Å
b	11.8157 ± 0.0016 Å
c	12.0646 ± 0.0017 Å
α	110.959 ± 0.013°
β	106.648 ± 0.011°
γ	104.205 ± 0.011°
Cell volume	1315.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0927
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510508.cif
115664	2014-06-05	cif/ Updating files of 4510508, 4510509, 4510510, 4510511, 4510512, 4510513, 4510514, 4510515, 4510516, 4510517, 4510518, 4510519, 4510520, 4510521, 4510522, 4510523 Original log message: Adding full bibliography for 4510508--4510523.cif.	4510508.cif
111600	2014-04-25	cif/ Adding structures of 4510508 via cif-deposit CGI script.	4510508.cif