Crystallography Open Database

Information card for entry 4509905

Preview

Coordinates	4509905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N3 O6 S2
Calculated formula	C14 H17 N3 O6 S2
Title of publication	Mechanochemical Reaction of Sulfathiazole with Carboxylic Acids: Formation of a Cocrystal, a Salt, and Coamorphous Solids
Authors of publication	Hu, Yun; Gniado, Katarzyna; Erxleben, Andrea; McArdle, Patrick
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	803
a	8.8854 ± 0.0005 Å
b	13.3231 ± 0.0005 Å
c	14.7403 ± 0.0007 Å
α	90°
β	101.159 ± 0.005°
γ	90°
Cell volume	1711.98 ± 0.14 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0582
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509905.cif
104119	2014-03-10	cif/ Adding structures of 4509905 via cif-deposit CGI script.	4509905.cif