Crystallography Open Database

Information card for entry 7015454

Preview

Coordinates	7015454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Fe I2 N2
Calculated formula	C14 H24 Fe I2 N2
SMILES	I[Fe]1([N](=CC=[N]1C1CCCCC1)C1CCCCC1)I
Title of publication	Binding and photodissociation of CO in iron(ii) complexes for application in positron emission tomography (PET) radiolabelling.
Authors of publication	Child, Chloe R.; Kealey, Steven; Jones, Harriet; Miller, Philip W.; White, Andrew J. P.; Gee, Anthony D.; Long, Nicholas J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	23
Pages of publication	6210 - 6215
a	13.0697 ± 0.0004 Å
b	7.0217 ± 0.0002 Å
c	20.4319 ± 0.0008 Å
α	90°
β	98.02 ± 0.004°
γ	90°
Cell volume	1856.73 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179858 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/54.	7015454.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015454.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015454.cif
21154	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7015454 via cif-deposit CGI script.	7015454.cif