Crystallography Open Database

Information card for entry 4108176

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Structure parameters

Formula	C20 H6 Br4
Calculated formula	C20 H6 Br4
SMILES	Brc1c(Br)c2c3c4c5c6c3c(cc2)c(Br)c(Br)c6ccc5ccc14
Title of publication	Multiethynyl Corannulenes: Synthesis, Structure, and Properties
Authors of publication	Yao-Ting Wu; Davide Bandera; Roman Maag; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10729 - 10739
a	17.8356 ± 0.0005 Å
b	22.9372 ± 0.0007 Å
c	3.8032 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1555.88 ± 0.08 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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