Crystallography Open Database

Information card for entry 4113746

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Coordinates	4113746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H72 K O12 Rb
Calculated formula	C48 H52 K O11 Rb
SMILES	[Rb+].[K+].Oc1c2cccc1Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)C2.O.O.O.O=C(C)C.O=C(C)C
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	14.5123 ± 0.0008 Å
b	24.7889 ± 0.0013 Å
c	14.8909 ± 0.0008 Å
α	90°
β	107.954 ± 0.001°
γ	90°
Cell volume	5096.1 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0811
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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.	4113746.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113746.cif
67018	2012-09-18	cif/ Adding structures of 4113746 via cif-deposit CGI script.	4113746.cif