Crystallography Open Database

Information card for entry 7112818

Preview

Coordinates	7112818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H4 N3 O S2
Calculated formula	C8 H4 N3 O S2
SMILES	S1S[N]C(=N1)c1oc2ccccc2n1
Title of publication	High-spin supramolecular pair of Mn(II)/thiazyl radical complexes.
Authors of publication	Fatila, Elisabeth M.; Goodreid, Jordan; Clérac, Rodolphe; Jennings, Michael; Assoud, Jalil; Preuss, Kathryn E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6569 - 6571
a	8.8334 ± 0.0001 Å
b	12.0493 ± 0.0002 Å
c	33.7548 ± 0.0004 Å
α	90°
β	90.891 ± 0.001°
γ	90°
Cell volume	3592.3 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180242 (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 7/11/28.	7112818.cif
112105	2014-04-29	cif/ Adding structures of 7112816, 7112817, 7112818 via cif-deposit CGI script.	7112818.cif