Crystallography Open Database

Information card for entry 4064415

Preview

Coordinates	4064415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Br N4 Ni O
Calculated formula	C21 H31 Br N4 Ni O
SMILES	Br[Ni](=C1N(C(=C(N1C)C)C)C)(=C1N(C(=C(N1C)C)C)C)c1ccc(OC)cc1
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	9.0195 ± 0.0001 Å
b	27.5695 ± 0.0004 Å
c	9.478 ± 0.0001 Å
α	90°
β	112.043 ± 0.0009°
γ	90°
Cell volume	2184.55 ± 0.05 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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