Crystallography Open Database

Information card for entry 4332555

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Structure parameters

Formula	C6 H16 Fe N4 O2
Calculated formula	C6 H16 Fe N4 O2
SMILES	[Fe]1(N=O)(N=O)[N](CC[N]1(C)C)(C)C
Title of publication	Transformation and Structural Discrimination between the Neutral {Fe(NO)2}10Dinitrosyliron Complexes (DNICs) and the Anionic/Cationic {Fe(NO)2}9DNICs
Authors of publication	Hung, Mu-Cheng; Tsai, Ming-Che; Lee, Gene-Hsiang; Liaw, Wen-Feng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	15
Pages of publication	6041 - 6047
a	7.633 ± 0.0006 Å
b	13.0093 ± 0.001 Å
c	11.4865 ± 0.0008 Å
α	90°
β	98.786 ± 0.002°
γ	90°
Cell volume	1127.23 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0836
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4332555.cif
179428	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/25.	4332555.cif
98384	2014-01-30	cif/ Adding structures of 4332555 via cif-deposit CGI script.	4332555.cif