Crystallography Open Database

Information card for entry 7112244

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Coordinates	7112244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 Cl3 N2
Calculated formula	C22 H15 Cl3 N2
Title of publication	Rh-Catalyzed oxidative C-H activation/annulation: converting anilines to indoles using molecular oxygen as the sole oxidant
Authors of publication	Guoying Zhang; Hui Yu; Guiping Qin; Hanmin Huang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4331
a	9.4508 ± 0.0003 Å
b	12.8668 ± 0.0005 Å
c	17.0426 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2072.41 ± 0.12 Å³
Cell temperature	294.2 ± 0.3 K
Ambient diffraction temperature	294.2 ± 0.3 K
Number of distinct elements	4
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	0.094
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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