Crystallography Open Database

Information card for entry 1560021

Preview

Coordinates	1560021.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C33H25F3NO3PS
Formula	C33 H25 F3 N O3 P S
Calculated formula	C33 H25 F3 N O3 P S
SMILES	S(=O)(=O)([O-])C(F)(F)F.P(c1c(cccc1)c1c2ccccc2[n+](c2c1cccc2)C)(c1ccccc1)c1ccccc1
Title of publication	Ligand-enforced intimacy between a gold cation and a carbenium ion: impact on stability and reactivity
Authors of publication	Litle, Elishua D.; Wilkins, Lewis C.; Gabbaï, François P.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	11
Pages of publication	3929 - 3936
a	8.0035 ± 0.0007 Å
b	27.389 ± 0.002 Å
c	12.6664 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2776.6 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
263702 (current)	2021-04-05	cif/ Updating files of 1560018, 1560019, 1560020, 1560021, 1560022, 1560023, 1560024, 1560025, 1560026, 1560027, 1560028, 1560029, 1560030 Original log message: Adding full bibliography for 1560018--1560030.cif.	1560021.cif
260898	2021-01-12	cif/ Adding structures of 1560018, 1560019, 1560020, 1560021, 1560022, 1560023, 1560024, 1560025, 1560026, 1560027, 1560028, 1560029, 1560030 via cif-deposit CGI script.	1560021.cif