Crystallography Open Database

Information card for entry 4509906

Preview

Coordinates	4509906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O6 S2
Calculated formula	C11 H11 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	8.0392 ± 0.0006 Å
b	19.9339 ± 0.001 Å
c	8.636 ± 0.0003 Å
α	90°
β	97.715 ± 0.004°
γ	90°
Cell volume	1371.41 ± 0.13 Å³
Cell temperature	150.1 ± 0.1 K
Ambient diffraction temperature	150.1 ± 0.1 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	0.0549
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
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.	4509906.cif
104120	2014-03-10	cif/ Adding structures of 4509906 via cif-deposit CGI script.	4509906.cif