Crystallography Open Database

Information card for entry 4027904

Preview

Coordinates	4027904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 Br N4 Ni P
Calculated formula	C40 H40 Br N4 Ni P
SMILES	[Ni]12(Br)[N](c3c(N4C=1N(C=C4)Cc1ccccc1)cccc3)=P(N2c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
Title of publication	Cross-Coupling of ArX with ArMgBr Catalyzed by N-Heterocyclic Carbene-Based Nickel Complexes
Authors of publication	Wang-Jun Guo; Zhong-Xia Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1054 - 1061
a	9.6574 ± 0.0011 Å
b	11.2128 ± 0.0014 Å
c	18.5445 ± 0.0019 Å
α	86.91 ± 0.002°
β	79.601 ± 0.001°
γ	68.997 ± 0.001°
Cell volume	1843.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1558
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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