Crystallography Open Database

Information card for entry 4518147

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Coordinates	4518147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H96 Br9 Co4 Mn2 N24
Calculated formula	C120 H96 Br9 Co4 Mn2 N24
Title of publication	Cobalt-Catalyzed C(sp2)‒CN Bond Activation: Cross-Electrophile Coupling for Biaryl Formation and Mechanistic Insight
Authors of publication	Dorval, Céline; Tricoire, Maxime; Begouin, Jeanne-Marie; Gandon, Vincent; Gosmini, Corinne
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	12819 - 12827
a	13.2935 ± 0.0005 Å
b	13.2935 ± 0.0005 Å
c	40.9 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	6259.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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