Crystallography Open Database

Information card for entry 7226402

Preview

Coordinates	7226402.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Saccharin
Formula	C7 H5 N O3 S
Calculated formula	C7 H5 N O3 S
SMILES	S1(=O)(=O)NC(=O)c2c1cccc2
Title of publication	An analysis of the experimental and theoretical charge density distributions of the piroxicam‒saccharin co-crystal and its constituents
Authors of publication	Du, Jonathan J.; Váradi, Linda; Williams, Peter A.; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	85
Pages of publication	81578
a	9.444 Å
b	6.921 Å
c	11.684 Å
α	90°
β	103.05°
γ	90°
Cell volume	743.965 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0264
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
186086 (current)	2016-08-31	cif/ Adding structures of 7226400, 7226401, 7226402 via cif-deposit CGI script.	7226402.cif