Crystallography Open Database

Information card for entry 1514935

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Structure parameters

Formula	C13 H14 Fe N5 O
Calculated formula	C13 H14 Fe N5 O
SMILES	[Fe]123(n4cccc4C=[N]1CCC[N]2=Cc1n3ccc1)N=O
Title of publication	A thermally stable {FeNO}8 complex: properties and biological reactivity of reduced MNO systems
Authors of publication	Patra, Ashis K.; Dube, Koustubh S.; Sanders, Brian C.; Papaefthymiou, Georgia C.; Conradie, Jeanet; Ghosh, Abhik; Harrop, Todd C.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	364
a	8.24 ± 0.005 Å
b	9.982 ± 0.005 Å
c	16.64 ± 0.005 Å
α	82.977 ± 0.005°
β	83.088 ± 0.005°
γ	73.325 ± 0.005°
Cell volume	1296 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514935.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514935.cif
110822	2014-04-20	cif/ Adding structures of 1514935, 1514936 via cif-deposit CGI script.	1514935.cif