Crystallography Open Database

Information card for entry 4331781

Preview

Coordinates	4331781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H60 Fe N7 O11 P4
Calculated formula	C72 H60 Fe N7 O11 P4
SMILES	[Fe]1(N=O)(N=O)(ON(=O)=O)(ON(=O)=O)ON(=[O]1)=O.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	17.1087 ± 0.0014 Å
b	19.2498 ± 0.0018 Å
c	19.8943 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6552 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	4331781.cif
97885	2014-01-29	cif/ Adding structures of 4331781 via cif-deposit CGI script.	4331781.cif