Crystallography Open Database

Information card for entry 4314877

Preview

Coordinates	4314877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H54 Cl3 Fe N4 O2 S2
Calculated formula	C39.5 H53.5 Cl3 Fe N4 O2 S2
Title of publication	Binding of Nitric Oxide to a Synthetic Model of Iron-Containing Nitrile Hydratase (Fe-NHase) and Its Photorelease: Relevance to Photoregulation of Fe-NHase by NO
Authors of publication	Michael J. Rose; Nolan M. Betterley; Allen G. Oliver; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1854 - 1864
a	13.7465 ± 0.0017 Å
b	16.541 ± 0.002 Å
c	19.16 ± 0.002 Å
α	90°
β	109.246 ± 0.002°
γ	90°
Cell volume	4113.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4314877.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314877.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314877.cif
8020	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314877 via cif-deposit CGI script.	4314877.cif