Crystallography Open Database

Information card for entry 1558820

Preview

Coordinates	1558820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H184 K2 O27
Calculated formula	C136 H144 K2 O22
SMILES	c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc2cc3)cc1.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1.C1CCCO1.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1.C1CCCO1
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	13.362 ± 0.0005 Å
b	14.3577 ± 0.0005 Å
c	19.7293 ± 0.0007 Å
α	104.73 ± 0.001°
β	103.035 ± 0.001°
γ	108.151 ± 0.001°
Cell volume	3281.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2462
Weighted residual factors for all reflections included in the refinement	0.2534
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.61992 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255226 (current)	2020-08-11	cif/ Adding structures of 1558819, 1558820, 1558821 via cif-deposit CGI script.	1558820.cif