Crystallography Open Database

Information card for entry 7044016

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Coordinates	7044016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 Br N2
Calculated formula	C33 H41 Br N2
SMILES	[Br-].n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	Nickel-Catalysed Direct C2-Arylation of N-Heterocyclic Carbene
Authors of publication	Ghadwal, Rajendra S.; Ho, Nga Kim; Neumann, Beate; Stammler, Georg; Menezes da Silva, Vitor Hugo; Watanabe, Daniel; Braga, Ataualpa A. C.
Journal of publication	Dalton Trans.
Year of publication	2017
a	30.08483 ± 0.00019 Å
b	8.956 ± 0.00006 Å
c	22.48986 ± 0.00013 Å
α	90°
β	95.3846 ± 0.0006°
γ	90°
Cell volume	6032.92 ± 0.07 Å³
Cell temperature	220 ± 0.1 K
Ambient diffraction temperature	220 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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