Crystallography Open Database

Information card for entry 4104879

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Structure parameters

Formula	C14 H9 Cl N2
Calculated formula	C14 H9 Cl N2
SMILES	n1cccnc1c1c(Cl)ccc2ccccc12
Title of publication	Palladium-Catalyzed Aromatic C-H Halogenation with Hydrogen Halides by Means of Electrochemical Oxidation
Authors of publication	Fumitoshi Kakiuchi; Takuya Kochi; Hitoshi Mutsutani; Noboru Kobayashi; Seiya Urano; Mitsuo Sato; Shigeru Nishiyama; Takamasa Tanabe
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	11310 - 11311
a	8.1561 ± 0.0011 Å
b	11.9398 ± 0.0009 Å
c	11.813 ± 0.001 Å
α	90°
β	101.498 ± 0.0013°
γ	90°
Cell volume	1127.3 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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