Crystallography Open Database

Information card for entry 4068923

Preview

Coordinates	4068923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H25 Cl2 Fe N O P2
Calculated formula	C15 Cl2 Fe N O P2
SMILES	[Fe]1([P](C)(C)C)([P](C)(C)C)(Cl)(c2cccc(Cl)c2C=[N]1C)C#[O]
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	30.994 ± 0.006 Å
b	8.593 ± 0.0017 Å
c	29.837 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7947 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2074
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.379
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
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.	4068923.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4068923.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068923.cif
40046	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068923 via cif-deposit CGI script.	4068923.cif