Crystallography Open Database

Information card for entry 4132514

Preview

Coordinates	4132514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 Au2 O2
Calculated formula	C40 H50 Au2 O2
SMILES	c12cc(ccc1c1ccc(cc1[Au]12[OH][Au]2(c3c(c4c2cc(cc4)C(C)(C)C)ccc(c3)C(C)(C)C)[OH]1)C(C)(C)C)C(C)(C)C
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	14.6204 ± 0.0002 Å
b	5.968 ± 0.0001 Å
c	19.8075 ± 0.0002 Å
α	90°
β	98.147 ± 0.001°
γ	90°
Cell volume	1710.85 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.241
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
242485 (current)	2019-11-26	cif/ Adding structures of 4132511, 4132512, 4132513, 4132514, 4132515 via cif-deposit CGI script.	4132514.cif