Crystallography Open Database

Information card for entry 4510521

Preview

Coordinates	4510521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 Br N3 O3 S2
Calculated formula	C11 H18 Br N3 O3 S2
SMILES	[Br-].N(C(=S)Nc1ccccc1)c1scc([nH+]1)C.O.O.O
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	14.3819 ± 0.001 Å
b	7.2911 ± 0.0004 Å
c	31.79 ± 0.002 Å
α	90°
β	94.778 ± 0.006°
γ	90°
Cell volume	3321.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1564
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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.	4510521.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.	4510521.cif
111615	2014-04-25	cif/ Adding structures of 4510521 via cif-deposit CGI script.	4510521.cif