Crystallography Open Database

Information card for entry 4126760

Preview

Coordinates	4126760.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound24
Chemical name	Compound24
Formula	C66 H86 N4 Ni2 O2
Calculated formula	C66 H86 N4 Ni2 O2
SMILES	C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1[O](c2ccccc2)[Ni](=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[O]1c1ccccc1
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	22.8854 ± 0.0018 Å
b	10.4415 ± 0.0009 Å
c	25.777 ± 0.002 Å
α	90°
β	108.919 ± 0.004°
γ	90°
Cell volume	5826.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0432
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4126760.cif
203447	2017-11-23	cif/ Adding structures of 4126760 via cif-deposit CGI script.	4126760.cif