Crystallography Open Database

Information card for entry 1516853

Preview

Coordinates	1516853.cif

Structure parameters

Formula	C57 H64 B2 Fe N6 O6
Calculated formula	C57 H64 B2 Fe N6 O6
SMILES	[Fe]12345[N]6O[B]7(O[N]2=C(C(=[N]3O[B](O[N]1=C(C=6c1ccccc1)c1ccccc1)(O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)CCCC)c1ccccc1)c1ccccc1)CCCC.CCCCCCC
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	10.566 ± 0.003 Å
b	14.168 ± 0.004 Å
c	18.767 ± 0.005 Å
α	85.743 ± 0.006°
β	81.421 ± 0.005°
γ	68.943 ± 0.005°
Cell volume	2591.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516853.cif
119548	2014-07-07	cif/ Adding structures of 1516853 via cif-deposit CGI script.	1516853.cif