Crystallography Open Database

Information card for entry 4108399

Preview

Coordinates	4108399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H86 Cs F N4 O8
Calculated formula	C77 H86 Cs F N4 O8
SMILES	[Cs]12([OH2])([O]3CCOc4ccc(C5(c6[nH]c(C(c7[nH]c(C(c8[nH]c(C(c9[nH]c5cc9)(C)C)cc8)(C)c5ccc([O]2CC[O]1c1c2Cc8cccc(c8OCCC)Cc8c3c(ccc8)Cc3c(OCCC)c(ccc3)Cc1ccc2)cc5)cc7)(C)C)cc6)C)cc4)[OH]C.[F-]
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	13.4993 ± 0.0002 Å
b	26.0185 ± 0.0007 Å
c	19.6409 ± 0.0005 Å
α	90 ± 0.005°
β	100.663 ± 0.002°
γ	90 ± 0.005°
Cell volume	6779.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108399.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108399.cif
56753	2012-05-15	cif/ Adding structures of 4108399 via cif-deposit CGI script.	4108399.cif