Crystallography Open Database

Information card for entry 7054050

Preview

Coordinates	7054050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe12i(C8)(dmap)]
Formula	C41 H60 Fe N4 O8
Calculated formula	C41 H60 Fe N4 O8
SMILES	[Fe]123(OC(=C(C=[N]2c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2[N]3=CC(=C(O1)C)C(=O)OC)C(=O)OC)C)[n]1ccc(N(C)C)cc1
Title of publication	Amphiphilic iron(ii) complexes with short alkyl chains ‒ crystal packing and spin transition properties
Authors of publication	Schlamp, Stephan; Dankhoff, Katja; Weber, Birgit
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	5
Pages of publication	1965
a	19.8161 ± 0.0009 Å
b	8.2415 ± 0.0004 Å
c	25.5905 ± 0.0011 Å
α	90°
β	98.224 ± 0.003°
γ	90°
Cell volume	4136.3 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.2535
Weighted residual factors for all reflections included in the refinement	0.2606
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054050.cif
109570	2014-04-16	cif/ Adding structures of 7054046, 7054047, 7054048, 7054049, 7054050 via cif-deposit CGI script.	7054050.cif