Crystallography Open Database

Information card for entry 7112631

Preview

Coordinates	7112631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Potassium (4-nitrophenylcarbamothioyl)(tosyl)amide
Formula	C35.5 H39 K2 N6 O10.5 S4
Calculated formula	C35.5 H39 K2 N6 O10.5 S4
Title of publication	Mechanosynthesis of pharmaceutically relevant sulfonyl-(thio)ureas
Authors of publication	Davin Tan; Vjekoslav Strukil; Cristina Mottillo; Tomislav Friscic
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5248
a	7.3664 ± 0.0012 Å
b	16.466 ± 0.003 Å
c	18.699 ± 0.003 Å
α	107.65 ± 0.002°
β	93.736 ± 0.002°
γ	96.762 ± 0.002°
Cell volume	2134.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112631.cif
111521	2014-04-24	cif/ Adding structures of 7112631, 7112632, 7112633, 7112634 via cif-deposit CGI script.	7112631.cif