Crystallography Open Database

Information card for entry 4517582

Preview

Coordinates	4517582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 Au B F4 N2
Calculated formula	C31 H46 Au B F4 N2
SMILES	[Au]([NH2]c1ccc(cc1)C)=C1N([C@]2(C[C@H]([C@@]1(CC2)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-].[Au]([NH2]c1ccc(cc1)C)=C1N([C@@]2(C[C@@H]([C@]1(CC2)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-]
Title of publication	Influence of Carbene and Phosphine Ligands on the Catalytic Activity of Gold Complexes in the Hydroamination and Hydrohydrazination of Alkynes
Authors of publication	Yazdani, Sima; Junor, Glen P.; Peltier, Jesse L.; Gembicky, Milan; Jazzar, Rodolphe; Grotjahn, Douglas B.; Bertrand, Guy
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	5190
a	11.029 ± 0.0005 Å
b	13.8947 ± 0.0007 Å
c	23.635 ± 0.0009 Å
α	90°
β	102.05 ± 0.002°
γ	90°
Cell volume	3542.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
250885 (current)	2020-04-17	cif/ Adding structures of 4517582 via cif-deposit CGI script.	4517582.cif