Crystallography Open Database

Information card for entry 4102322

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Structure parameters

Formula	C78 H88 N4 O8
Calculated formula	C78 H88 N4 O8
SMILES	O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(cc6)C(c6[nH]c3cc6)(C)C)(c3ccc(OCCOc6c7Cc8cccc(c8OCCC)Cc8cccc(c8OCC1)Cc1cccc(c1OCCC)Cc6ccc7)cc3)C)cc5)(C)C)cc4)C)cc2.OC.OC
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	10.5877 ± 0.0005 Å
b	17.6496 ± 0.0008 Å
c	35.4397 ± 0.0013 Å
α	90°
β	95.51 ± 0.002°
γ	90°
Cell volume	6592 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2145
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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