Crystallography Open Database

Information card for entry 4121340

Preview

Coordinates	4121340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 B F4 Fe N10 O3
Calculated formula	C26 H21 B F4 Fe N10 O3
SMILES	[Fe]123([n]4c([nH]c5c4cccc5)C[N]3(Cc3[n]1c1ccccc1[nH]3)Cc1[n]2c2c([nH]1)cccc2)(N=O)ON=O.N#CC.[B](F)(F)(F)[F-]
Title of publication	Nitrite Activation to Nitric Oxide via One-fold Protonation of Iron(II)-O,O-nitrito Complex: Relevance to the Nitrite Reductase Activity of Deoxyhemoglobin and Deoxyhemerythrin
Authors of publication	Chih-Chin Tsou; Wan-Lin Yang; Wen-Feng Liaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18758 - 18761
a	10.5608 ± 0.0002 Å
b	11.7145 ± 0.0002 Å
c	12.1361 ± 0.0002 Å
α	97.474 ± 0.001°
β	96.418 ± 0.001°
γ	102.415 ± 0.001°
Cell volume	1438.62 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121340.cif
107544	2014-03-20	cif/ Adding structures of 4121340 via cif-deposit CGI script.	4121340.cif