Crystallography Open Database

Information card for entry 4113742

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Structure parameters

Formula	C45 H45 Cs O9
Calculated formula	C45 H41 Cs O9
SMILES	[Cs+].O=C(C)C.Oc1c2cccc1Cc1cccc(c1O)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c([O-])c(ccc1)C2.O.O
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	15.693 ± 0.002 Å
b	20.271 ± 0.003 Å
c	24.076 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7658.9 ± 1.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1982
Residual factor for significantly intense reflections	0.1039
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2912
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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