Crystallography Open Database

Information card for entry 4126761

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Coordinates	4126761.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound22
Chemical name	Compound22
Formula	C51 H58 N2 Ni O2
Calculated formula	C51 H58 N2 Ni O2
SMILES	C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]12[cH]3[c]2(cccc3)c2ccccc2[OH]1.c1(ccccc1)c1ccccc1O
Title of publication	Mechanistic Investigations of the Hydrogenolysis of Diaryl Ethers Catalyzed by Nickel Complexes of N-Heterocyclic Carbene Ligands.
Authors of publication	Saper, Noam I.; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.7801 ± 0.0016 Å
b	13.485 ± 0.002 Å
c	16.354 ± 0.003 Å
α	95.574 ± 0.004°
β	96.943 ± 0.004°
γ	93.555 ± 0.004°
Cell volume	2125 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203448 (current)	2017-11-23	cif/ Adding structures of 4126761 via cif-deposit CGI script.	4126761.cif