Crystallography Open Database

Information card for entry 1516852

Preview

Coordinates	1516852.cif

Structure parameters

Formula	C50 H48 B2 Co N6 O6
Calculated formula	C50 H48 B2 Co N6 O6
SMILES	[Co]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
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	20.168 ± 0.004 Å
b	16.754 ± 0.003 Å
c	13.375 ± 0.003 Å
α	90°
β	94.148 ± 0.004°
γ	90°
Cell volume	4507.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1377
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1516852.cif
119547	2014-07-07	cif/ Adding structures of 1516852 via cif-deposit CGI script.	1516852.cif