Crystallography Open Database

Information card for entry 4325441

Preview

Coordinates	4325441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Cl2 Fe O10 n5
Calculated formula	C25 H25 Cl Fe N5 O6
SMILES	[Fe]1234([n]5ccccc5C(c5cccc[n]15)[N]2(Cc1cccc[n]31)Cc1cccc[n]41)C#[O].Cl(=O)(=O)(=O)[O-].OC
Title of publication	Synthesis, Characterization, and Reactivity of the Stable Iron Carbonyl Complex [Fe(CO)(N4Py)](ClO4)2: Photoactivated Carbon Monoxide Release, Growth Inhibitory Activity, and Peptide Ligation
Authors of publication	Casey S. Jackson; Sara Schmitt; Q. Ping Dou; Jeremy J. Kodanko
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	5336 - 5338
a	17.45 ± 0.003 Å
b	12.6602 ± 0.0017 Å
c	12.6617 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2797.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325441.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325441.cif
44511	2012-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4325441 via cif-deposit CGI script.	4325441.cif