Crystallography Open Database

Information card for entry 4331778

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Structure parameters

Formula	C36 H30 Fe N5 O8 P2
Calculated formula	C36 H30 Fe N5 O8 P2
SMILES	[Fe](N=O)(N=O)(ON(=O)=O)ON(=O)=O.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](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	9.8407 ± 0.0007 Å
b	11.8917 ± 0.0008 Å
c	16.5043 ± 0.0012 Å
α	70.701 ± 0.003°
β	79.615 ± 0.003°
γ	83.697 ± 0.003°
Cell volume	1790.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4331778.cif
179420	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.	4331778.cif
97882	2014-01-29	cif/ Adding structures of 4331778 via cif-deposit CGI script.	4331778.cif