Crystallography Open Database

Information card for entry 1519680

1519679 << 1519680 >> 1519681

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Coordinates	1519680.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3
Formula	C49 H42 Au2 Cl2 N2 O4 P4 S2
Calculated formula	C49 H42 Au2 Cl2 N2 O4 P4 S2
SMILES	[Au](Cl)[S]=P(Oc1ccccc1)(Oc1ccccc1)N=P(CP(=NP(=[S][Au]Cl)(Oc1ccccc1)Oc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Deep eutectic solvents: biorenewable reaction media for Au( <scp>i</scp> )-catalysed cycloisomerisations and one-pot tandem cycloisomerisation/Diels–Alder reactions
Authors of publication	Vidal, C.; Merz, L.; García-Álvarez, J.
Journal of publication	Green Chemistry
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	3870 - 3878
a	25.848 ± 0.002 Å
b	11.2564 ± 0.0005 Å
c	20.6909 ± 0.0016 Å
α	90°
β	122.413 ± 0.011°
γ	90°
Cell volume	5082.2 ± 0.9 Å³
Cell temperature	297 ± 14 K
Ambient diffraction temperature	297 ± 14 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1519680.cif
136649	2015-05-16	cif/ Adding structures of 1519680 via cif-deposit CGI script.	1519680.cif