Crystallography Open Database

Information card for entry 7129665

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Coordinates	7129665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.5 H49
Calculated formula	C49 H43
Title of publication	Trimesityltriangulene: A Persistent Derivative of Clar’s Hydrocarbon
Authors of publication	Valenta, Leoš; Mayländer, Maximilian; Kappeler, Pia; Blacque, Olivier; Solomek, Tomas; Richert, Sabine; Juríček, Michal
Journal of publication	Chemical Communications
Year of publication	2022
a	13.0757 ± 0.0006 Å
b	17.7775 ± 0.0008 Å
c	18.1806 ± 0.0008 Å
α	80.129 ± 0.004°
β	70.657 ± 0.004°
γ	89.633 ± 0.004°
Cell volume	3922.8 ± 0.3 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.232
Weighted residual factors for all reflections included in the refinement	0.268
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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

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