Crystallography Open Database

Information card for entry 4519406

4519405 << 4519406 >> 4519407

Preview

Coordinates	4519406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Au2 P2 S4
Calculated formula	C50 H38 Au2 P2 S4
SMILES	[Au]([P](c1ccccc1)(CC[P]([Au]c1c2Sc3ccccc3Sc2ccc1)(c1ccccc1)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	12.3768 ± 0.0001 Å
b	16.5846 ± 0.0002 Å
c	21.3999 ± 0.0002 Å
α	90°
β	101.368 ± 0.001°
γ	90°
Cell volume	4306.46 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274263 (current)	2022-04-03	cif/ Adding structures of 4519406 via cif-deposit CGI script.	4519406.cif