Crystallography Open Database

Information card for entry 4108813

Preview

Coordinates	4108813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H47 Cl Fe N2
Calculated formula	C38 H47 Cl Fe N2
SMILES	[Fe]1234(Cl)(=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.c1(ccccc1)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	16.416 ± 0.003 Å
b	14.519 ± 0.002 Å
c	16.745 ± 0.003 Å
α	90°
β	118.479 ± 0.002°
γ	90°
Cell volume	3508.1 ± 1 Å³
Cell temperature	173.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	4108813.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108813.cif
57239	2012-05-18	cif/ Adding structures of 4108813 via cif-deposit CGI script.	4108813.cif