Crystallography Open Database

Information card for entry 4072479

Preview

Coordinates	4072479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Fe O4
Calculated formula	C13 H12 Fe O4
SMILES	[Fe]123(C#[O])(C#[O])(C#[O])[CH]4CCC=C[C]1=4[CH]2=[CH]3C(=O)C
Title of publication	Activation of the Vinylic C−Cl Bond by Complexation of Fe(CO)3: Palladium-Catalyzed Coupling Reactions of (η4-Chlorodiene)tricarbonyliron Complexes†
Authors of publication	Chen, Qian; Li, Chaozhong
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	1
Pages of publication	223
a	12.603 ± 0.002 Å
b	5.9947 ± 0.0011 Å
c	17.106 ± 0.003 Å
α	90°
β	100.032 ± 0.003°
γ	90°
Cell volume	1272.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072479.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072479.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072479.cif
45842	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072479 via cif-deposit CGI script.	4072479.cif