Crystallography Open Database

Information card for entry 4027597

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Structure parameters

Formula	C16 H12 N2
Calculated formula	C16 H12 N2
SMILES	c12ccccc1c(cn2C)c1ccc(cc1)C#N
Title of publication	Pd(0)-Catalyzed Decarboxylative Coupling and Tandem C-H Arylation/Decarboxylation for the Synthesis of Heteroaromatic Biaryls
Authors of publication	Debkumar Nandi; Yang-Ming Jhou; Jhen-Yi Lee; Bing-Chiuan Kuo; Chien-Yu Liu; Pei-Wen Huang; Hon Man Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9384 - 9390
a	7.094 ± 0.0003 Å
b	10.3688 ± 0.0004 Å
c	16.6945 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1227.99 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.306
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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