Crystallography Open Database

Information card for entry 1558819

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Structure parameters

Formula	C80 H96 K2 O14
Calculated formula	C80 H96 K2 O14
Title of publication	Structural deformation and host–guest properties of doubly-reduced cycloparaphenylenes, [n]CPPs2− (n = 6, 8, 10, and 12)
Authors of publication	Zhou, Zheng; Wei, Zheng; Schaub, Tobias A.; Jasti, Ramesh; Petrukhina, Marina A.
Journal of publication	Chemical Science
Year of publication	2020
a	10.0128 ± 0.0019 Å
b	19.991 ± 0.004 Å
c	18.021 ± 0.003 Å
α	90°
β	100.403 ± 0.002°
γ	90°
Cell volume	3547.9 ± 1.1 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	0.0891
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558819.cif
255226	2020-08-11	cif/ Adding structures of 1558819, 1558820, 1558821 via cif-deposit CGI script.	1558819.cif