Crystallography Open Database

Information card for entry 7111743

Preview

Coordinates	7111743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 N3 O S4
Calculated formula	C6 H3 N3 O S4
Title of publication	Thermal conversion of a pyridine-bridged bisdithiazolyl radical to a zwitterionic bisdithiazolopyridone
Authors of publication	Winter, Stephen M.; Roberts, Ryan J.; Mailman, Aaron; Cvrkalj, Kristina; Assoud, Abdeljalil; Oakley, Richard T.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4496 - 4498
a	11.1845 ± 0.001 Å
b	14.4724 ± 0.0012 Å
c	11.3596 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1838.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
180231 (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 7/11/17.	7111743.cif
96760	2014-01-29	cif/ Adding structures of 7111742, 7111743 via cif-deposit CGI script.	7111743.cif