Crystallography Open Database

Information card for entry 1561092

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Coordinates	1561092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Br F3
Calculated formula	C31 H28 Br F3
Title of publication	One tool to bring them all: Au-catalyzed synthesis of B,O- and B,N-doped PAHs from boronic and borinic acids
Authors of publication	Ouadoudi, Omar; Kaehler, Tanja; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	16
Pages of publication	5898 - 5909
a	19.2423 ± 0.0012 Å
b	10.9228 ± 0.0005 Å
c	26.3907 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5546.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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