Crystallography Open Database

Information card for entry 1561097

Preview

Coordinates	1561097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Br
Calculated formula	C22 H19 Br
SMILES	Brc1c(C#Cc2ccc(cc2)C(C)(C)C)cc2c(c1)cccc2
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	26.944 ± 0.002 Å
b	6.2564 ± 0.0004 Å
c	22.5176 ± 0.0017 Å
α	90°
β	113.082 ± 0.006°
γ	90°
Cell volume	3492 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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