Crystallography Open Database

Information card for entry 4518108

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Coordinates	4518108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Br N
Calculated formula	C14 H18 Br N
Title of publication	Enantioselective Cyanoborylation of Allenes by N-Heterocyclic Carbene-Copper Catalysts
Authors of publication	Li, Zhenghua; Zhang, Liang; Nishiura, Masayoshi; Luo, Gen; Luo, Yi; Hou, Zhaomin
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	11685 - 11692
a	6.4796 ± 0.0002 Å
b	10.8112 ± 0.0004 Å
c	17.4816 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1224.63 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0258
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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