Crystallography Open Database

Information card for entry 4132061

4132060 << 4132061 >> 4132062

Preview

Coordinates	4132061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H52 Au Cl N2
Calculated formula	C59 H52 Au Cl N2
SMILES	C1(N(c2c3cccc4c3c(c2N1c1c(cc(cc1[C@H](C)c1ccccc1)C)[C@H](C)c1ccccc1)ccc4)c1c(cc(cc1[C@H](C)c1ccccc1)C)[C@H](C)c1ccccc1)=[Au]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	17.77519 ± 0.00018 Å
b	19.4896 ± 0.0002 Å
c	16.16113 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	5598.72 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
242103 (current)	2019-11-25	cif/ Adding structures of 4132061 via cif-deposit CGI script.	4132061.cif