Crystallography Open Database

Information card for entry 1504495

Preview

Structure parameters

Formula	C67 H72 Cl2
Calculated formula	C67 H72 Cl2
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	10.852 ± 0.004 Å
b	11.568 ± 0.004 Å
c	12.042 ± 0.004 Å
α	102.747 ± 0.005°
β	112.214 ± 0.005°
γ	90.649 ± 0.005°
Cell volume	1357.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504495.cif
176729	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.	1504495.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504495.cif
42113	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504495 via cif-deposit CGI script.	1504495.cif