Crystallography Open Database

Information card for entry 4068920

Preview

Coordinates	4068920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H46 Cl2 Fe N O P3
Calculated formula	C26 H46 Cl2 Fe N O P3
SMILES	C1c2c(cccc2[Fe]([N]=1c1ccccc1)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Cl)Cl.C(C)OCC
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	13.7802 ± 0.0013 Å
b	12.628 ± 0.0008 Å
c	18.6638 ± 0.0018 Å
α	90°
β	110.671 ± 0.01°
γ	90°
Cell volume	3038.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0356
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	4068920.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068920.cif
40043	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068920 via cif-deposit CGI script.	4068920.cif