Crystallography Open Database

Information card for entry 4331774

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Structure parameters

Formula	C36 H30 Fe0.5 N3 O6 P2
Calculated formula	C36 H30 Fe0.5 N3 O6 P2
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	16.6357 ± 0.0004 Å
b	20.3175 ± 0.0004 Å
c	20.8288 ± 0.0005 Å
α	90°
β	109.829 ± 0.001°
γ	90°
Cell volume	6622.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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.	4331774.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331774.cif
97878	2014-01-29	cif/ Adding structures of 4331774 via cif-deposit CGI script.	4331774.cif