Crystallography Open Database

Information card for entry 1561097

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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

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1561097.cif
264892	2021-05-05	cif/ Updating files of 1561085, 1561086, 1561087, 1561088, 1561089, 1561090, 1561091, 1561092, 1561093, 1561094, 1561095, 1561096, 1561097 Original log message: Adding full bibliography for 1561085--1561097.cif.	1561097.cif
263094	2021-03-18	cif/ Adding structures of 1561085, 1561086, 1561087, 1561088, 1561089, 1561090, 1561091, 1561092, 1561093, 1561094, 1561095, 1561096, 1561097 via cif-deposit CGI script.	1561097.cif