Crystallography Open Database

Information card for entry 4113743

Preview

Coordinates	4113743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H65 K2 O12
Calculated formula	C54 H65 K2 O12
SMILES	[K+].[K+].O.O.[OH-].[O-]c1c2cccc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(Cc6c(O)c(C2)ccc6)ccc5)ccc4)ccc3)ccc1.O=C(C)C.O=C(C)C.O=C(C)C.CCCCCC
Title of publication	Synthesis, Structures, and Conformational Characteristics of Calixarene Monoanions and Dianions
Authors of publication	Tracy A. Hanna; Lihua Liu; Alfredo M. Angeles-Boza; Xiaodi Kou; C. David Gutsche; Krzysztof Ejsmont; William H. Watson; Lev N. Zakharov; Christopher D. Incarvito; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6228 - 6238
a	14.6363 ± 0.0012 Å
b	24.9037 ± 0.0019 Å
c	15.0403 ± 0.0012 Å
α	90°
β	108.012 ± 0.001°
γ	90°
Cell volume	5213.5 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
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	0.0725
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178908 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37.	4113743.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113743.cif
67015	2012-09-18	cif/ Adding structures of 4113743 via cif-deposit CGI script.	4113743.cif