Crystallography Open Database

Information card for entry 4080911

Preview

Coordinates	4080911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Fe O5
Calculated formula	C13 H14 Fe O5
SMILES	[Fe]123(C#[O])(C#[O])(C#[O])[C]4(OC(=O)CCC)=[CH]1[CH]2=[CH]3CC4
Title of publication	Synthesis and Performance of Acyloxy-diene-Fe(CO)3Complexes with Variable Chain Lengths as Enzyme-Triggered Carbon Monoxide-Releasing Molecules
Authors of publication	Botov, Svetlana; Stamellou, Eleni; Romanski, Steffen; Guttentag, Miguel; Alberto, Roger; Neudörfl, Jörg-Martin; Yard, Benito; Schmalz, Hans-Günther
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	13
Pages of publication	3587
a	6.4655 ± 0.0004 Å
b	19.8772 ± 0.0012 Å
c	10.4965 ± 0.0006 Å
α	90°
β	102.694 ± 0.003°
γ	90°
Cell volume	1316 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.061
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178698 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09.	4080911.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4080911.cif
87947	2013-08-27	cif/ Adding structures of 4080911, 4080912 via cif-deposit CGI script.	4080911.cif