Crystallography Open Database

Information card for entry 4121338

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Structure parameters

Formula	C30 H30 B2 F8 Fe N11 O
Calculated formula	C30 H30 B2 F8 Fe N11 O
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	11.444 ± 0.008 Å
b	13.299 ± 0.01 Å
c	14.486 ± 0.01 Å
α	72.599 ± 0.012°
β	67.669 ± 0.011°
γ	67.909 ± 0.011°
Cell volume	1858 ± 2 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	0.1568
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.2388
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121338.cif
179015	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.	4121338.cif
107542	2014-03-20	cif/ Adding structures of 4121338 via cif-deposit CGI script.	4121338.cif