Crystallography Open Database

Information card for entry 1571461

Preview

Coordinates	1571461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O2 S2
Calculated formula	C28 H24 O2 S2
SMILES	S(c1cc2c3ccc(c2cc1)CCc1c2c(c(cc1)CC3)cc(SC(=O)C)cc2)C(=O)C
Title of publication	Benchmarking break-junction techniques: electric and thermoelectric characterization of naphthalenophanes.
Authors of publication	Hurtado-Gallego, Juan; van der Poel, Sebastiaan; Blaschke, Matthias; Gallego, Almudena; Hsu, Chunwei; López-Nebreda, Rubén; Mayor, Marcel; Pauly, Fabian; Agraït, Nicolás; van der Zant, Herre S. J.
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	22
Pages of publication	10751 - 10759
a	10.9064 ± 0.0005 Å
b	18.3923 ± 0.0011 Å
c	10.9552 ± 0.0005 Å
α	90°
β	90.901 ± 0.004°
γ	90°
Cell volume	2197.27 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1056
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2574
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293177 (current)	2024-07-05	cif/ Updating files of 1571461 Original log message: Adding full bibliography for 1571461.cif.	1571461.cif
291280	2024-04-19	cif/ Adding structures of 1571461 via cif-deposit CGI script.	1571461.cif