Crystallography Open Database

Information card for entry 1512750

Preview

Coordinates	1512750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H64.5 B2 F2 Fe N6 O7 S
Calculated formula	C64 H64.5 B2 F2 Fe N6 O7 S
SMILES	[Fe]12345[N]6O[B]7(O[N]2=C(C(=[N]3O[B](O[N]1=CC=6Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)F)c1ccccc1)c1ccccc1)F.c1ccccc1.c1ccccc1.c1ccccc1.CC(C)CC(C)(C)C
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	21.457 ± 0.005 Å
b	12.344 ± 0.003 Å
c	25.909 ± 0.006 Å
α	90°
β	99.566 ± 0.007°
γ	90°
Cell volume	6767 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1816
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512750.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512750.cif
90826	2013-11-19	cif/ Adding structures of 1512750 via cif-deposit CGI script.	1512750.cif