Crystallography Open Database

Information card for entry 4331783

Preview

Coordinates	4331783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Fe N4 O3 S4
Calculated formula	C10 H20 Fe N4 O3 S4
SMILES	[Fe]12([S]=C(S1)N(CC)CC)([S]=C(S2)N(CC)CC)(N(=O)=O)N=O
Title of publication	Nitrate-to-Nitrite-to-Nitric Oxide Conversion Modulated by Nitrate-Containing {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC)
Authors of publication	Fu-Te Tsai; Yu-Ching Lee; Ming-Hsi Chiang; Wen-Feng Liaw
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	464 - 473
a	10.1784 ± 0.0005 Å
b	16.0459 ± 0.0008 Å
c	11.2136 ± 0.0005 Å
α	90°
β	101.659 ± 0.001°
γ	90°
Cell volume	1793.64 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179420 (current)	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 4/33/17.	4331783.cif
97887	2014-01-29	cif/ Adding structures of 4331783 via cif-deposit CGI script.	4331783.cif