Crystallography Open Database

Information card for entry 4104548

Preview

Coordinates	4104548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56.5 Cl2 Fe N5.5 O3.5 S2
Calculated formula	C42 H51.5 Cl2 Fe N5.5 O3.5 S2
Title of publication	Thiolate S-Oxygenation Controls Nitric Oxide (NO) Photolability of a Synthetic Iron Nitrile Hydratase (Fe-NHase) Model Derived from Mixed Carboxamide/Thiolate Ligand
Authors of publication	Michael J. Rose; Nolan M. Betterley; Pradip K. Mascharak
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8340 - 8341
a	13.4564 ± 0.0014 Å
b	18.4 ± 0.002 Å
c	18.93 ± 0.002 Å
α	86.35 ± 0.001°
β	79.84 ± 0.001°
γ	79.015 ± 0.001°
Cell volume	4526.8 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0958
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4104548.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104548.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104548.cif
29573	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104548 via cif-deposit CGI script.	4104548.cif