Crystallography Open Database

Information card for entry 1568461

Preview

Coordinates	1568461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O2 S2
Calculated formula	C17 H16 O2 S2
Title of publication	Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs.
Authors of publication	Mang, André; Rotthowe, Nils; Beltako, Katawoura; Linseis, Michael; Pauly, Fabian; Winter, Rainer F.
Journal of publication	Nanoscale
Year of publication	2023
Journal volume	15
Journal issue	11
Pages of publication	5305 - 5316
a	3.9473 ± 0.0002 Å
b	11.3841 ± 0.0005 Å
c	32.7877 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1473.36 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
283372 (current)	2023-05-05	cif/ Updating files of 1568461, 1568462, 1568463, 1568464 Original log message: Adding full bibliography for 1568461--1568464.cif.	1568461.cif
281013	2023-02-20	cif/ Adding structures of 1568461, 1568462, 1568463, 1568464 via cif-deposit CGI script.	1568461.cif