Crystallography Open Database

Information card for entry 4027686

Preview

Coordinates	4027686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.25 H34.5 Cl0.5 N12
Calculated formula	C40.25 H34.5 Cl0.5 N12
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	10.6023 ± 0.0009 Å
b	13.3109 ± 0.0012 Å
c	13.4391 ± 0.0012 Å
α	109.33 ± 0.008°
β	101.227 ± 0.007°
γ	98.434 ± 0.007°
Cell volume	1709.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027686.cif
81772	2013-04-17	cif/ Adding structures of 4027686 via cif-deposit CGI script.	4027686.cif