Crystallography Open Database

Information card for entry 7230752

Preview

Coordinates	7230752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sulfathiazolium Sulfate Hydrate
Formula	C18 H22 N6 O9 S5
Calculated formula	C18 H20 N6 O9 S5
Title of publication	Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs
Authors of publication	Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	24
Pages of publication	3428
a	17.4737 ± 0.0009 Å
b	11.624 ± 0.0005 Å
c	11.7557 ± 0.0005 Å
α	90°
β	90.072 ± 0.002°
γ	90°
Cell volume	2387.75 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
228890 (current)	2019-11-17	cif/ Updating files of 7230749, 7230750, 7230751, 7230752, 7230753 Original log message: Adding full bibliography for 7230749--7230753.cif.	7230752.cif
208013	2018-05-29	cif/ Adding structures of 7230749, 7230750, 7230751, 7230752, 7230753 via cif-deposit CGI script.	7230752.cif