Crystallography Open Database

Information card for entry 1518702

Preview

Coordinates	1518702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H86 N4 O12
Calculated formula	C79 H84 N4 O12
SMILES	O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c(OCC(=O)OCC)c(Cc9c(OCC1)c(ccc9)Cc1c(OCC(=O)OCC)c(Cc6ccc7)ccc1)ccc8)cc3)cc5)(C)C)cc4)C)cc2.OC.O
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	16.8102 ± 0.0014 Å
b	21.0789 ± 0.0016 Å
c	19.1698 ± 0.0014 Å
α	90°
β	94.179 ± 0.002°
γ	90°
Cell volume	6774.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1459
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 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.	1518702.cif
131312	2015-02-07	cif/ Adding structures of 1518702 via cif-deposit CGI script.	1518702.cif