Crystallography Open Database

Information card for entry 4106413

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Structure parameters

Formula	C30 H18
Calculated formula	C30 H18
SMILES	c12c3c(cccc3)c3c4c(cccc4)c4cc5c(cc4c3c1cccc2)cccc5
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	3.902 ± 0.0015 Å
b	12.153 ± 0.005 Å
c	19.4 ± 0.008 Å
α	85.547 ± 0.012°
β	85.134 ± 0.011°
γ	78.235 ± 0.012°
Cell volume	895.7 ± 0.6 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	0.0954
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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