Crystallography Open Database

Information card for entry 4513951

Preview

Coordinates	4513951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H55 Cl N4 Ni O0
Calculated formula	C40 H55 Cl N4 Ni
Title of publication	Nickel-Catalyzed Decarbonylative Borylation and Silylation of Esters
Authors of publication	Pu, Xinghui; Hu, Jiefeng; Zhao, Yue; Shi, Zhuangzhi
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6692
a	9.586 ± 0.004 Å
b	12.006 ± 0.005 Å
c	18.204 ± 0.009 Å
α	90°
β	96.216 ± 0.011°
γ	90°
Cell volume	2082.8 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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