Crystallography Open Database

Information card for entry 1516855

Preview

Coordinates	1516855.cif

Structure parameters

Formula	C14 H24 B2 Fe N6 O6
Calculated formula	C14 H24 B2 Fe N6 O6
SMILES	[Fe]12345[N]6O[B]7(O[N]2=CC=[N]3O[B](O[N]1=CC=6)(O[N]5=CC=[N]4O7)CCCC)CCCC
Title of publication	Template synthesis, X-ray structure, spectral and redox properties of the paramagnetic alkylboron-capped cobalt(II) clathrochelates and their diamagnetic iron(II)-containing analogs
Authors of publication	Yan Z. Voloshin; Andrey Y. Lebedev; Valentin V. Novikov; Alexander V. Dolganov; Anna V. Vologzhanina; Ekaterina G. Lebed; Alexander A. Pavlov; Zoya A. Starikova; Michail I. Buzin; Yurii N. Bubnov
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	67 - 78
a	19.9212 ± 0.0014 Å
b	8.2523 ± 0.0006 Å
c	23.3202 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3833.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1516855.cif
119550	2014-07-07	cif/ Adding structures of 1516855 via cif-deposit CGI script.	1516855.cif