Crystallography Open Database

Information card for entry 1560248

Preview

Coordinates	1560248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 Au Cl F3 P2
Calculated formula	C38 H41 Au Cl F3 P2
SMILES	[Au](Cl)[P](C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(F)(F)F)(C1CCCCC1)C1CCCCC1
Title of publication	Towards the rational design of ylide-substituted phosphines for gold(i)-catalysis: from inactive to ppm-level catalysis
Authors of publication	Handelmann, Jens; Babu, Chatla Naga; Steinert, Henning; Schwarz, Christopher; Scherpf, Thorsten; Kroll, Alexander; Gessner, Viktoria H.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	12
Pages of publication	4329 - 4337
a	11.01072 ± 0.00016 Å
b	17.1399 ± 0.0002 Å
c	18.8182 ± 0.0002 Å
α	80.1354 ± 0.0011°
β	77.3539 ± 0.0012°
γ	89.9789 ± 0.0012°
Cell volume	3411.48 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
263710 (current)	2021-04-05	cif/ Updating files of 1560241, 1560242, 1560243, 1560244, 1560245, 1560246, 1560247, 1560248, 1560249, 1560250 Original log message: Adding full bibliography for 1560241--1560250.cif.	1560248.cif
261375	2021-02-03	cif/ Adding structures of 1560241, 1560242, 1560243, 1560244, 1560245, 1560246, 1560247, 1560248, 1560249, 1560250 via cif-deposit CGI script.	1560248.cif