Crystallography Open Database

Information card for entry 4068919

Preview

Coordinates	4068919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 Cl Fe N P3
Calculated formula	C17 H31 Cl2 Fe N P3
SMILES	[Fe]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(Cl)[N](C)=Cc2c1cccc2Cl
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	9.028 ± 0.0018 Å
b	26.972 ± 0.005 Å
c	9.388 ± 0.0019 Å
α	90°
β	99.22 ± 0.03°
γ	90°
Cell volume	2256.5 ± 0.8 Å³
Cell temperature	423 ± 2 K
Ambient diffraction temperature	423 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.352
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.	4068919.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068919.cif
40042	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068919 via cif-deposit CGI script.	4068919.cif