Crystallography Open Database

Information card for entry 7113026

Preview

Coordinates	7113026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 N O2 S2
Calculated formula	C7 H4 N O2 S2
SMILES	S1[N]Sc2c1cc1c(c2)OCO1
Title of publication	Synthesis and characterisation of 3,4-dialkoxy-substituted benzo-1,3,2-dithiazolyl radicals.
Authors of publication	Alberola, Antonio; Eisler, Dana; Less, Robert J.; Navarro-Moratalla, Efren; Rawson, Jeremy M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	33
Pages of publication	6114 - 6116
a	14.1621 ± 0.0005 Å
b	18.4695 ± 0.0006 Å
c	12.0518 ± 0.0003 Å
α	90°
β	109.845 ± 0.001°
γ	90°
Cell volume	2965.15 ± 0.16 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.1486
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113026.cif
112212	2014-04-30	cif/ Adding structures of 7113025, 7113026 via cif-deposit CGI script.	7113026.cif