Crystallography Open Database

Information card for entry 4064412

Preview

Coordinates	4064412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Br N4 Ni
Calculated formula	C42 H48 Br N4 Ni
SMILES	[Ni](Br)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	N-Heterocyclic Carbene Bound Nickel(I) Complexes and Their Roles in Catalysis.
Authors of publication	Zhang, Kainan; Conda-Sheridan, Martin; Cooke, Shayna; Louie, Janis
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	9
Pages of publication	2546 - 2552
a	17.2771 ± 0.0003 Å
b	18.782 ± 0.0003 Å
c	23.4238 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7601 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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