Crystallography Open Database

Information card for entry 1512752

Preview

Coordinates	1512752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H54 B2 F2 Fe N6 O6 S2
Calculated formula	C66 H54 B2 F2 Fe N6 O6 S2
SMILES	[Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C(Sc1ccccc1)C=6Sc1ccccc1)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Structure, spectral and electrochemical properties of the 2,6-di-tert-butylphenol-functionalized iron and cobalt(II) clathrochelates and their phenylsulfide analogs
Authors of publication	Alexander S. Belov; Irina G. Belaya; Valentin V. Novikov; Zoya A. Starikova; Ernest V. Polshin; Alexander V. Dolganov; Ekaterina G. Lebed
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	269 - 281
a	12.298 ± 0.003 Å
b	13.41 ± 0.003 Å
c	20.975 ± 0.004 Å
α	102.485 ± 0.004°
β	94.611 ± 0.004°
γ	117.329 ± 0.004°
Cell volume	2935.3 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2472
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512752.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512752.cif
90828	2013-11-19	cif/ Adding structures of 1512752 via cif-deposit CGI script.	1512752.cif