Crystallography Open Database

Information card for entry 4068922

Preview

Coordinates	4068922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H41 Cl Fe N P3
Calculated formula	C20 H41 Cl Fe N P3
SMILES	[Fe]1(Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[N](=Cc2c1cccc2)CCCC
Title of publication	C−Cl Bond Activation ofortho-Chlorinated Imine with Iron Complexes in Low Oxidation States
Authors of publication	Shi, Yujie; Li, Min; Hu, Qingping; Li, Xiaoyan; Sun, Hongjian
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2206
a	8.897 ± 0.002 Å
b	29.878 ± 0.008 Å
c	9.545 ± 0.003 Å
α	90°
β	96.349 ± 0.004°
γ	90°
Cell volume	2521.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0456
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068922.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068922.cif
40045	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068922 via cif-deposit CGI script.	4068922.cif