Crystallography Open Database

Information card for entry 4132072

4132071 << 4132072 >> 4132073

Preview

Coordinates	4132072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 Au F8 I2 N3 O4 S2
Calculated formula	C18 H10 Au F8 I2 N3 O4 S2
SMILES	[Au]1([n]2c(c3[n]1cc(F)cc3)ccc(F)c2)(I)c1ccc(I)cc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)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	11.0172 ± 0.0003 Å
b	8.4253 ± 0.0002 Å
c	27.8416 ± 0.0007 Å
α	90°
β	100.394 ± 0.0018°
γ	90°
Cell volume	2541.94 ± 0.11 Å³
Cell temperature	100 ± 2 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	0.0504
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
242114 (current)	2019-11-25	cif/ Adding structures of 4132072 via cif-deposit CGI script.	4132072.cif