Crystallography Open Database

Information card for entry 4120840

4120839 << 4120840 >> 4120841

Preview

Coordinates	4120840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 B F4 Fe N5 O S
Calculated formula	C24 H21 B F4 Fe N5 O S
Title of publication	Preparation of Non-heme {FeNO}7 Models of Cysteine Dioxygenase: Sulfur versus Nitrogen Ligation and Photorelease of Nitric Oxide
Authors of publication	Alison C. McQuilken; Yang Ha; Kyle D. Sutherlin; Maxime A. Siegler; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Guy N. L. Jameson; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14024 - 14027
a	11.65041 ± 0.00018 Å
b	14.6344 ± 0.0002 Å
c	28.0712 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4786.05 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178985 (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 4/12/08.	4120840.cif
106948	2014-03-17	cif/ Adding structures of 4120840 via cif-deposit CGI script.	4120840.cif