Crystallography Open Database

Information card for entry 1552866

Preview

Coordinates	1552866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H41 Au Cl N2 P3
Calculated formula	C46 H41 Au Cl N2 P3
SMILES	[Au](Cl)[P](C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C#N)(C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C#N)C1CCCCC1
Title of publication	Mono- and Diylide-substituted Phosphines (YPhos): Impact of the Ligand Properties on the Catalytic Activity in Gold(I)-Catalysed Hydroaminations
Authors of publication	Schwarz, Christopher; Handelmann, Jens; Baier, Daniel M.; Ouissa, Alina; Gessner, Viktoria H.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	17.5516 ± 0.0007 Å
b	12.9246 ± 0.0002 Å
c	17.7238 ± 0.0007 Å
α	90°
β	93.431 ± 0.004°
γ	90°
Cell volume	4013.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0347
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
227739 (current)	2019-11-14	cif/ Adding structures of 1552866, 1552867, 1552868, 1552869, 1552870, 1552871, 1552872, 1552873, 1552874, 1552875 via cif-deposit CGI script.	1552866.cif