Crystallography Open Database

Information card for entry 4124567

Preview

Coordinates	4124567.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YS-(IPr*OMe)Ni(C6H6)
Chemical name	hartwig83
Formula	C75 H62 N2 Ni O2
Calculated formula	C75 H62 N2 Ni O2
SMILES	C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1)=[Ni]12345[cH]6[cH]5[cH]4[cH]3[cH]2[cH]16
Title of publication	Anti-Markovnikov Hydroheteroarylation of Unactivated Alkenes with Indoles, Pyrroles, Benzofurans, and Furans Catalyzed by a Nickel-N-Heterocyclic Carbene System.
Authors of publication	Schramm, York; Takeuchi, Makoto; Semba, Kazuhiko; Nakao, Yoshiaki; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12215 - 12218
a	14.0558 ± 0.0004 Å
b	19.5015 ± 0.0005 Å
c	20.6016 ± 0.0006 Å
α	90°
β	94.322 ± 0.002°
γ	90°
Cell volume	5631 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1437
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4124567.cif
159588	2015-10-05	cif/ Adding structures of 4124567 via cif-deposit CGI script.	4124567.cif