Crystallography Open Database

Information card for entry 1551447

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Structure parameters

Formula	C20 H10 Br4
Calculated formula	C20 H10 Br4
SMILES	BrC(=C(c1ccccc1)C#CC#CC(=C(Br)Br)c1ccccc1)Br
Title of publication	Polyyne formation via skeletal rearrangement induced by atomic manipulation
Authors of publication	Niko Pavlicek; Przemyslaw Gawel; Daniel R. Kohn; Zsolt Majzik; Yaoyao Xiong; Gerhard Meyer; Harry L. Anderson; Leo Gross
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	853 - 858
a	21.255 ± 0.0007 Å
b	5.7151 ± 0.001 Å
c	18.8051 ± 0.0006 Å
α	90°
β	124.093 ± 0.005°
γ	90°
Cell volume	1891.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for all reflections	0.1224
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.0902
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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