Crystallography Open Database

Information card for entry 4027688

Preview

Coordinates	4027688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H53 Cl4 Co2 N13 O5
Calculated formula	C44 H53 Cl4 Co2 N13 O5
SMILES	[Co]123([OH]C)([OH]C)[n]4c5cccc4N(C)c4cccc([n]14)N(C)c1cccc([n]21)N1c2cccc([n]32)N5c2nc(N(c3nc(N(c4nc1ccc4)C)ccc3)C)ccc2.[Co](Cl)(Cl)([Cl-])[Cl-].OC.OC.OC
Title of publication	Synthesis, Structure and Metal Binding Property of Internally 1,3-Arylene-Bridged Azacalix[6]aromatics
Authors of publication	Yi-Xin Fang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10073 - 10082
a	10.2033 ± 0.0019 Å
b	13.486 ± 0.003 Å
c	18.28 ± 0.004 Å
α	101.482 ± 0.003°
β	91.641 ± 0.004°
γ	99.266 ± 0.004°
Cell volume	2428.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0797
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027688.cif
81774	2013-04-17	cif/ Adding structures of 4027688 via cif-deposit CGI script.	4027688.cif