Crystallography Open Database

Information card for entry 4519403

4519402 << 4519403 >> 4519404

Preview

Coordinates	4519403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H36 Au2 P2 S4
Calculated formula	C49 H36 Au2 P2 S4
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)C[P]([Au]c1cccc2Sc3ccccc3Sc12)(c1ccccc1)c1ccccc1)c1c2Sc3ccccc3Sc2ccc1
Title of publication	Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on Molecular Structures in the Solid State and in Solution.
Authors of publication	Abe, Ryota; Tsuchido, Yoshitaka; Ide, Tomohito; Koizumi, Take-Aki; Osakada, Kohtaro
Journal of publication	ACS omega
Year of publication	2022
Journal volume	7
Journal issue	11
Pages of publication	9594 - 9601
a	14.3012 ± 0.0012 Å
b	8.9089 ± 0.0008 Å
c	16.767 ± 0.0014 Å
α	90°
β	96.005 ± 0.001°
γ	90°
Cell volume	2124.5 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.013
Residual factor for significantly intense reflections	0.0125
Weighted residual factors for significantly intense reflections	0.0272
Weighted residual factors for all reflections included in the refinement	0.0273
Goodness-of-fit parameter for all reflections included in the refinement	0.735
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
274260 (current)	2022-04-03	cif/ Adding structures of 4519403 via cif-deposit CGI script.	4519403.cif