Crystallography Open Database

Information card for entry 4067374

Preview

Coordinates	4067374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Fe O7
Calculated formula	C11 H10 Fe O7
SMILES	[Fe]123(C#[O])(C#[O])(C#[O])[CH]4=[CH]1[CH]2=[CH]3[C@](O)([C@@H]4O)C(=O)OC
Title of publication	Iron(0) Tricarbonyl Complexes of Microbially Derived Cyclohexadiene Ligands Containing Quaternary Stereocenters
Authors of publication	Ali Khan, Monika; Mahon, Mary F.; Stewart, Alan J. W.; Lewis, Simon E.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	1
Pages of publication	199
a	8.022 ± 0.0001 Å
b	8.178 ± 0.0001 Å
c	18.127 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1189.2 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
178564 (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 4/06/73.	4067374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067374.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067374.cif
34179	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067374, 4067375 via cif-deposit CGI script.	4067374.cif