Crystallography Open Database

Information card for entry 4126759

Preview

Coordinates	4126759.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound15
Chemical name	Compound15
Formula	C39 H48 N2 Ni O
Calculated formula	C39 H48 N2 Ni O
SMILES	C1(N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)=[Ni]12345[cH]6[cH]1[cH]2[c]3(Oc1ccccc1)[cH]5[cH]46
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	21.429 ± 0.004 Å
b	16.96 ± 0.003 Å
c	9.3624 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3402.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1875
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4126759.cif
203446	2017-11-23	cif/ Adding structures of 4126759 via cif-deposit CGI script.	4126759.cif