Crystallography Open Database

Information card for entry 4331780

Preview

Coordinates	4331780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Fe N5 O7 P2
Calculated formula	C36 H30 Fe N5 O7 P2
SMILES	[Fe](N=O)(N=O)(ON(=O)=O)ON=O.[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	9.7749 ± 0.0007 Å
b	11.7024 ± 0.0009 Å
c	16.6531 ± 0.0012 Å
α	70.212 ± 0.003°
β	79.947 ± 0.004°
γ	83.221 ± 0.004°
Cell volume	1761.4 ± 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	0.069
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4331780.cif
97884	2014-01-29	cif/ Adding structures of 4331780 via cif-deposit CGI script.	4331780.cif