Crystallography Open Database

Information card for entry 1559870

Preview

Coordinates	1559870.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Keinan-58 Polymorph A
Chemical name	Decakis(t-butylsulfido)corannulene
Formula	C60 H94.33 O2.33 S10
Calculated formula	C60 H94.33 O2.33 S10
Title of publication	Flat corannulene: when a transition state becomes a stable molecule
Authors of publication	Solel, Ephrath; Pappo, Doron; Reany, Ofer; Mejuch, Tom; Gershoni-Poranne, Renana; Botoshansky, Mark; Stanger, Amnon; Keinan, Ehud
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	48
Pages of publication	13015 - 13025
a	20.793 ± 0.004 Å
b	20.793 ± 0.004 Å
c	16.882 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6321 ± 2 Å³
Cell temperature	240 ± 1 K
Ambient diffraction temperature	240 ± 1 K
Number of distinct elements	4
Space group number	143
Hermann-Mauguin space group symbol	P 3
Hall space group symbol	P 3
Residual factor for all reflections	0.1836
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2371
Weighted residual factors for all reflections included in the refinement	0.2722
Goodness-of-fit parameter for all reflections included in the refinement	1.427
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260155 (current)	2020-12-26	cif/ Adding structures of 1559868, 1559869, 1559870 via cif-deposit CGI script.	1559870.cif