Crystallography Open Database

Information card for entry 1504494

Preview

Coordinates	1504494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H70 O4
Calculated formula	C66 H70 O4
SMILES	O=C(c1ccc(c2c(c3ccc(cc3)c3c(cccc3c3ccc(cc3)C(=O)CCCCC)c3ccc(cc3)C(=O)CCCCC)c(ccc2)c2ccc(cc2)C(=O)CCCCC)cc1)CCCCC
Title of publication	Duplexiphane: a polyaromatic receptor containing two adjoined Delta-shaped cavities for an efficient hopping of a single silver cation.
Authors of publication	Emond, Susanna J.; Debroy, Paromita; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	389 - 392
a	16.718 ± 0.0007 Å
b	15.2165 ± 0.0007 Å
c	21.5287 ± 0.0009 Å
α	90°
β	105.615 ± 0.002°
γ	90°
Cell volume	5274.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0495
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504494.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504494.cif
42112	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504494 via cif-deposit CGI script.	1504494.cif