Crystallography Open Database

Information card for entry 7127720

Preview

Coordinates	7127720.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2 in manuscript
Formula	C23 H18 Au O P S3
Calculated formula	C23 H18 Au O P S3
SMILES	[Au]([Au](SC(=S)OCC)[P@]1(c2cccc3cccc(c23)c2cscc12)c1ccccc1)(SC(=S)OCC)[P@]1(c2cccc3cccc(c23)c2cscc12)c1ccccc1.[Au]([Au](SC(=S)OCC)[P@@]1(c2cccc3cccc(c23)c2cscc12)c1ccccc1)(SC(=S)OCC)[P@@]1(c2cccc3cccc(c23)c2cscc12)c1ccccc1
Title of publication	Gold(i) complexes based on six-membered phosphorus heterocycles as bio-active molecules against brain cancer.
Authors of publication	Roesch, Saskia; Fermi, Valentina; Rominger, Frank; Herold-Mende, Christel; Romero-Nieto, Carlos
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	93
Pages of publication	14593 - 14596
a	12.027 ± 0.003 Å
b	12.23 ± 0.003 Å
c	33.79 ± 0.009 Å
α	83.652 ± 0.004°
β	86.895 ± 0.004°
γ	62.035 ± 0.003°
Cell volume	4362.9 ± 1.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.148
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
260459 (current)	2021-01-04	cif/ Adding structures of 7127720, 7127721 via cif-deposit CGI script.	7127720.cif