Crystallography Open Database

Information card for entry 1517166

Preview

Coordinates	1517166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Fe N4 O3
Calculated formula	C13 H16 Fe N4 O3
SMILES	[Fe](C#[O])(C#[O])(C#[O])(=C1N(C=CN1C)C)=C1N(C=CN1C)C
Title of publication	Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs
Authors of publication	Braunschweig, Holger; Dewhurst, Rian D.; Hupp, Florian; Kaufmann, Christina; Phukan, Ashwini K.; Schneider, Christoph; Ye, Qing
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	4099
a	7.9922 ± 0.0006 Å
b	7.9922 ± 0.0006 Å
c	23.1283 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1477.33 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.074
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517166.cif
123377	2014-09-08	cif/ Updating files of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 Original log message: Adding full bibliography for 1517166--1517175.cif.	1517166.cif
120471	2014-07-16	cif/ Adding structures of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 via cif-deposit CGI script.	1517166.cif