Crystallography Open Database

Information card for entry 1561086

Preview

Coordinates	1561086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B N
Calculated formula	C28 H32 B N
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	9.3999 ± 0.0004 Å
b	11.8608 ± 0.0007 Å
c	20.7807 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2316.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.249
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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