Crystallography Open Database

Information card for entry 4083238

Preview

Coordinates	4083238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Fe O7 P
Calculated formula	C11 H13 Fe O7 P
SMILES	[Fe]123([C]4(OP(=O)(OC)OC)=[CH]1[CH]2=[CH]3CC4)(C#[O])(C#[O])C#[O]
Title of publication	Iron Dienylphosphate Tricarbonyl Complexes as Water-Soluble Enzyme-Triggered CO-Releasing Molecules (ET-CORMs)
Authors of publication	Romanski, Steffen; Rücker, Hannelore; Stamellou, Eleni; Guttentag, Miguel; Neudörfl, Jörg-Martin; Alberto, Roger; Amslinger, Sabine; Yard, Benito; Schmalz, Hans-Günther
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5800
a	6.6462 ± 0.0018 Å
b	7.192 ± 0.003 Å
c	15.591 ± 0.006 Å
α	77.381 ± 0.01°
β	89.5 ± 0.02°
γ	73.77 ± 0.02°
Cell volume	697.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178721 (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 4/08/32.	4083238.cif
113667	2014-05-13	cif/ Adding structures of 4083238 via cif-deposit CGI script.	4083238.cif