Crystallography Open Database

Information card for entry 1558908

Preview

Coordinates	1558908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2R,2'R)-2,2'-((3,7-dimethoxybenzo[1,2-b:4,5-b']dithiophene-2,6-dicarbonyl)bis(azanediyl))bis(3-(tritylthio)propanoic acid)
Formula	C61.2 H52.8 F4.8 N2 O9.6 S4
Calculated formula	C61.2 H52.8 F4.8 N2 O9.6 S4
Title of publication	Discovery of an all-donor aromatic [2]catenane
Authors of publication	Gianga, Tiberiu-M; Audibert, Edwige; Trandafir, Anamaria; Kociok-Köhn, Gabriele; Pantoș, G. Dan
Journal of publication	Chemical Science
Year of publication	2020
a	12.6462 ± 0.0001 Å
b	17.8817 ± 0.0001 Å
c	25.2987 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5720.94 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255613 (current)	2020-08-25	cif/ Adding structures of 1558908 via cif-deposit CGI script.	1558908.cif