Crystallography Open Database

Information card for entry 4106982

Preview

Coordinates	4106982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl Fe N4 O4
Calculated formula	C16 H20 Cl Fe N4 O4
SMILES	Cl[Fe]123(OC(=O)CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)N=O.OC
Title of publication	Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase
Authors of publication	Timothy C. Berto; Melissa B. Hoffman; Yuki Murata; Kira B. Landenberger; E. Ercan Alp; Jiyong Zhao; Nicolai Lehnert
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16714 - 16717
a	16.493 ± 0.002 Å
b	6.9716 ± 0.0009 Å
c	17.778 ± 0.002 Å
α	90°
β	116.838 ± 0.003°
γ	90°
Cell volume	1824 ± 0.4 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178815 (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 4/10/69.	4106982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106982.cif
54512	2012-04-27	cif/ Adding structures of 4106982 via cif-deposit CGI script.	4106982.cif