Crystallography Open Database

Information card for entry 4121341

Preview

Coordinates	4121341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54 B3 F12 Fe2 N17 O3
Calculated formula	C54 H51 B3 F12 Fe2 N16 O3
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	12.723 ± 0.002 Å
b	15.038 ± 0.003 Å
c	17.505 ± 0.003 Å
α	87.696 ± 0.007°
β	87.126 ± 0.008°
γ	68.291 ± 0.007°
Cell volume	3106.9 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1712
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2462
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4121341.cif
107545	2014-03-20	cif/ Adding structures of 4121341 via cif-deposit CGI script.	4121341.cif