Crystallography Open Database

Information card for entry 4132063

4132062 << 4132063 >> 4132064

Preview

Coordinates	4132063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H52 Au Cl5 N2
Calculated formula	C51 H52 Au Cl5 N2
SMILES	C1(N(C=CN1c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)=[Au]Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Nickel-Catalyzed Enantioselective Pyridone C-H Functionalizations Enabled by a Bulky N-Heterocyclic Carbene Ligand.
Authors of publication	Diesel, Johannes; Finogenova, Anastasiia M.; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4489 - 4493
a	15.8368 ± 0.0006 Å
b	11.3047 ± 0.0003 Å
c	14.2276 ± 0.0005 Å
α	90°
β	114.29 ± 0.004°
γ	90°
Cell volume	2321.68 ± 0.15 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242105 (current)	2019-11-25	cif/ Adding structures of 4132063 via cif-deposit CGI script.	4132063.cif