Crystallography Open Database

Information card for entry 4113740

Preview

Coordinates	4113740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H95 O9 Rb
Calculated formula	C60 H84 O8 Rb
SMILES	c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)O1)O2)O3)C(C)(C)C)O[Rb]123([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	13.0013 ± 0.0006 Å
b	13.0013 ± 0.0006 Å
c	18.2767 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3089.4 ± 0.3 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	4
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4113740.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113740.cif
67012	2012-09-18	cif/ Adding structures of 4113740 via cif-deposit CGI script.	4113740.cif