Crystallography Open Database

Information card for entry 4132071

4132070 << 4132071 >> 4132072

Preview

Coordinates	4132071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 Au F9 I N3 O4 S2
Calculated formula	C18 H10 Au F9 I N3 O4 S2
SMILES	[Au]1([n]2c(c3ccc(c[n]13)F)ccc(c2)F)(c1ccc(cc1)F)I.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F
Title of publication	Oxidative Addition, Transmetalation, and Reductive Elimination at a 2,2'-Bipyridyl-Ligated Gold Center.
Authors of publication	Harper, Matthew J.; Arthur, Christopher J.; Crosby, John; Emmett, Edward J.; Falconer, Rosalyn L.; Fensham-Smith, Andrew J; Gates, Paul J.; Leman, Thomas; McGrady, John E.; Bower, John F.; Russell, Christopher A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	12
Pages of publication	4440 - 4445
a	8.1391 ± 0.0003 Å
b	18.5972 ± 0.0008 Å
c	16.2536 ± 0.0007 Å
α	90°
β	101.985 ± 0.003°
γ	90°
Cell volume	2406.59 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0367
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0452
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
242113 (current)	2019-11-25	cif/ Adding structures of 4132071 via cif-deposit CGI script.	4132071.cif