Crystallography Open Database

Information card for entry 4106411

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Structure parameters

Formula	C22 H14
Calculated formula	C22 H14
SMILES	c1(ccccc1)c1cc2cccc3ccc4cccc1c4c23
Title of publication	Direct Arylation of Polycyclic Aromatic Hydrocarbons through Palladium Catalysis
Authors of publication	Kenji Mochida; Katsuaki Kawasumi; Yasutomo Segawa; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10716 - 10719
a	5.739 ± 0.003 Å
b	10.225 ± 0.006 Å
c	12.543 ± 0.007 Å
α	82.33 ± 0.02°
β	77.27 ± 0.02°
γ	75.35 ± 0.02°
Cell volume	692.2 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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