Crystallography Open Database

Information card for entry 4134740

Preview

Coordinates	4134740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54
Calculated formula	C56 H54
Title of publication	Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne <i>peri</i>-Annulations: Radical Cascades Converging on the Same Aromatic Core.
Authors of publication	Gonzalez-Rodriguez, Edgar; Abdo, Miguel A.; Dos Passos Gomes, Gabriel; Ayad, Suliman; White, Frankie D.; Tsvetkov, Nikolay P.; Hanson, Kenneth; Alabugin, Igor V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	28.313 ± 0.002 Å
b	18.0423 ± 0.0009 Å
c	8.0929 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4134.1 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	2
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.153
Residual factor for significantly intense reflections	0.1389
Weighted residual factors for significantly intense reflections	0.3553
Weighted residual factors for all reflections included in the refinement	0.3662
Goodness-of-fit parameter for all reflections included in the refinement	1.465
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250862 (current)	2020-04-16	cif/ Adding structures of 4134740 via cif-deposit CGI script.	4134740.cif