Crystallography Open Database

Information card for entry 4102319

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Coordinates	4102319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H89 Cs N5 O12
Calculated formula	C76 H80 Cs N5 O9
Title of publication	A Calix[4]arene Strapped Calix[4]pyrrole: An Ion-Pair Receptor Displaying Three Different Cesium Cation Recognition Modes
Authors of publication	Sung Kuk Kim; Jonathan L. Sessler; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Laetitia H. Delmau; Benjamin P. Hay
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5827 - 5836
a	35.413 ± 0.003 Å
b	22.233 ± 0.003 Å
c	19.854 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	15632 ± 5 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
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	0.3155
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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