Crystallography Open Database

Information card for entry 7111056

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Structure parameters

Common name	pyxophane
Formula	C20 H16 O4
Calculated formula	C20 H16 O4
SMILES	c12ccc(cc1)OCC#CCOc1ccc(cc1)OCC#CCO2
Title of publication	Pyxophanes: selective gas phase ion complexation by 1,6,13,18-tetraoxa[6.6]paracyclophane-3,15-diyne
Authors of publication	Behm, Robert; Gokel, George W.; Gloeckner, Charles; Grayson, Michael A.; Gross, Michael L.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	23
Pages of publication	2377
a	9.7819 ± 0.0019 Å
b	10.582 ± 0.003 Å
c	7.85 ± 0.0016 Å
α	90°
β	109.81 ± 0.015°
γ	90°
Cell volume	764.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0772
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111056.cif
180224	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111056.cif
96191	2014-01-28	cif/ Adding structures of 7111056 via cif-deposit CGI script.	7111056.cif