Crystallography Open Database

Information card for entry 4132513

Preview

Coordinates	4132513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H67 Au F5 N O4
Calculated formula	C48 H67 Au F5 N O4
SMILES	O=C(OC)/C(=C/C(=O)OC)[Au]1(c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/ trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts.
Authors of publication	Rocchigiani, Luca; Fernandez-Cestau, Julio; Chambrier, Isabelle; Hrobárik, Peter; Bochmann, Manfred
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	26
Pages of publication	8287 - 8302
a	20.9189 ± 0.0002 Å
b	17.0445 ± 0.0002 Å
c	26.4122 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9417.33 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242485 (current)	2019-11-26	cif/ Adding structures of 4132511, 4132512, 4132513, 4132514, 4132515 via cif-deposit CGI script.	4132513.cif