Crystallography Open Database

Information card for entry 4108816

Preview

Coordinates	4108816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Fe N2
Calculated formula	C37 H44 Fe N2
SMILES	[Fe]1234(c5ccccc5)(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[c]5([c]4([c]3([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	13.078 ± 0.005 Å
b	13.533 ± 0.004 Å
c	18.648 ± 0.007 Å
α	90°
β	108.835 ± 0.007°
γ	90°
Cell volume	3123.7 ± 1.9 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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.	4108816.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108816.cif
57242	2012-05-18	cif/ Adding structures of 4108816 via cif-deposit CGI script.	4108816.cif