Crystallography Open Database

Information card for entry 1518703

Preview

Coordinates	1518703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H96 Cl4 F N14 O8
Calculated formula	C86 H102 F N5 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	19.9315 ± 0.0009 Å
b	23.719 ± 0.003 Å
c	20.402 ± 0.0016 Å
α	90°
β	116.015 ± 0.005°
γ	90°
Cell volume	8667.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518703.cif
131313	2015-02-07	cif/ Adding structures of 1518703 via cif-deposit CGI script.	1518703.cif