Crystallography Open Database

Information card for entry 4104547

Preview

Coordinates	4104547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Cl2 Fe N6 O3 S2
Calculated formula	C35 H40 Cl2 Fe N6 O3 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	9.6049 ± 0.0019 Å
b	9.6051 ± 0.0019 Å
c	19.251 ± 0.004 Å
α	82.72 ± 0.03°
β	82.65 ± 0.03°
γ	88.48 ± 0.03°
Cell volume	1747.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0974
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104547.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104547.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104547.cif
29572	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104547 via cif-deposit CGI script.	4104547.cif