Crystallography Open Database

Information card for entry 4134742

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Coordinates	4134742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H I O
Calculated formula	C3.23636 H1.96364 I0.218182 O0.218182
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	14.5262 ± 0.0012 Å
b	17.6511 ± 0.0016 Å
c	18.136 ± 0.0016 Å
α	64.033 ± 0.003°
β	69.797 ± 0.002°
γ	67.014 ± 0.002°
Cell volume	3762.4 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.1303
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
250864 (current)	2020-04-16	cif/ Adding structures of 4134742 via cif-deposit CGI script.	4134742.cif