Crystallography Open Database

Information card for entry 4514184

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Coordinates	4514184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 Au Cl0.25 F6 N O4
Calculated formula	C19 H12 Au Cl0.25 F6 N O4
Title of publication	trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway
Authors of publication	Holmsen, Marte Sofie Martinsen; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Heyn, Richard H.; Tilset, Mats; Laurenczy, Gábor
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5023
a	29.449 ± 0.003 Å
b	4.6494 ± 0.0005 Å
c	29.503 ± 0.003 Å
α	90°
β	103.649 ± 0.003°
γ	90°
Cell volume	3925.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.268
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

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