Crystallography Open Database

Information card for entry 4108398

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Coordinates	4108398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H82 Cl Cs F N5 O14
Calculated formula	C84 Cl3 Cs F N4 O11
Title of publication	Crown-6-calix[4]arene-Capped Calix[4]pyrrole: An Ion-Pair Receptor for Solvent-Separated CsF Ions
Authors of publication	Jonathan L. Sessler; Sung Kuk Kim; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13162 - 13166
a	20.67 ± 0.0005 Å
b	27.198 ± 0.0007 Å
c	28.726 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	16149.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.2815
Residual factor for significantly intense reflections	0.1683
Weighted residual factors for significantly intense reflections	0.3399
Weighted residual factors for all reflections included in the refinement	0.4349
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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