Crystallography Open Database

Information card for entry 1518701

Preview

Coordinates	1518701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H85 Cl3 Cs F N4 O11
Calculated formula	C79 H84 Cs F N4 O11
Title of publication	Cone Calix[4]arene Diethyl Ester Strapped Calix[4]pyrrole: A Selective Receptor for the Fluoride Anion.
Authors of publication	Kim, Sung Kuk; Lynch, Vincent M.; Sessler, Jonathan L.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6128
a	11.09 ± 0.0012 Å
b	33.038 ± 0.003 Å
c	20.233 ± 0.002 Å
α	90°
β	102.967 ± 0.003°
γ	90°
Cell volume	7224.2 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0811
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518701.cif
131311	2015-02-07	cif/ Adding structures of 1518701 via cif-deposit CGI script.	1518701.cif