Crystallography Open Database

Information card for entry 4110279

Preview

Coordinates	4110279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H83 Fe N4 Na O7
Calculated formula	C61.02 H75 Fe N4 Na O6.99
Title of publication	N~2~O Activation and Oxidation Reactivity from a Non-Heme Iron Pyrrole Platform
Authors of publication	W. Hill Harman; Christopher J. Chang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	15128 - 15129
a	13.596 ± 0.001 Å
b	13.596 ± 0.001 Å
c	55.303 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	8853.2 ± 1.2 Å³
Cell temperature	168.2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for all reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	2.009
Diffraction radiation wavelength	0.7107 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.	4110279.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110279.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110279.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110279.cif