Crystallography Open Database

Information card for entry 1551449

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Structure parameters

Formula	C28 H10 Br4
Calculated formula	C28 H10 Br4
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	10.6051 ± 0.0007 Å
b	4.9313 ± 0.0003 Å
c	23.4977 ± 0.0016 Å
α	90°
β	98.092 ± 0.007°
γ	90°
Cell volume	1216.62 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for all reflections	0.1766
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.1965
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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