Crystallography Open Database

Information card for entry 7112816

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Structure parameters

Formula	C8 H4 N2 O
Calculated formula	C8 H4 N2 O
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	7.0278 ± 0.0003 Å
b	7.2916 ± 0.0004 Å
c	7.6914 ± 0.0004 Å
α	117.269 ± 0.004°
β	90.138 ± 0.004°
γ	106.131 ± 0.004°
Cell volume	332.64 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112816.cif
180242	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.	7112816.cif
112105	2014-04-29	cif/ Adding structures of 7112816, 7112817, 7112818 via cif-deposit CGI script.	7112816.cif