Crystallography Open Database

Information card for entry 7226400

Preview

Coordinates	7226400.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Piroxicam-Saccharin cocrystal
Formula	C22 H18 N4 O7 S2
Calculated formula	C22 H18 N4 O7 S2
SMILES	S1(=O)(=O)NC(=O)c2c1cccc2.S1(=O)(=O)N(C(=C([O-])c2ccccc12)C(=O)Nc1[nH+]cccc1)C
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	9.516 ± 0.005 Å
b	10.397 ± 0.005 Å
c	12.669 ± 0.005 Å
α	66.973 ± 0.005°
β	71.019 ± 0.005°
γ	89.378 ± 0.005°
Cell volume	1081 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	7226400.cif