Crystallography Open Database

Information card for entry 4108814

Preview

Coordinates	4108814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H35 Cl Fe N2
Calculated formula	C21 H35 Cl Fe N2
SMILES	[Fe]1234(Cl)(=C5N(C(=C(N5C(C)C)C)C)C(C)C)[c]5([c]3([c]4([c]2([c]15C)C)C)C)C
Title of publication	C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron Complex of N-Heterocyclic Carbene
Authors of publication	Yasuhiro Ohki; Tsubasa Hatanaka; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17174 - 17186
a	28.804 ± 0.008 Å
b	10.617 ± 0.003 Å
c	14.556 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4451 ± 2 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4108814.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108814.cif
57240	2012-05-18	cif/ Adding structures of 4108814 via cif-deposit CGI script.	4108814.cif