Crystallography Open Database

Information card for entry 4123810

Preview

Coordinates	4123810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Au Br F3 P
Calculated formula	C26 H22 Au Br F3 P
SMILES	C(F)(F)(F)[Au](c1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br
Title of publication	Halide-Dependent Mechanisms of Reductive Elimination from Gold(III).
Authors of publication	Winston, Matthew S.; Wolf, William J.; Toste, F. Dean
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7921 - 7928
a	9.8032 ± 0.0007 Å
b	13.4073 ± 0.0009 Å
c	18.8219 ± 0.0013 Å
α	88.155 ± 0.001°
β	89.724 ± 0.002°
γ	75.745 ± 0.001°
Cell volume	2396.4 ± 0.3 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	0.0297
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4123810.cif
140127	2015-07-05	cif/ Updating files of 4123809, 4123810, 4123811 Original log message: Adding full bibliography for 4123809--4123811.cif.	4123810.cif
139098	2015-06-12	cif/ Adding structures of 4123810 via cif-deposit CGI script.	4123810.cif