Crystallography Open Database

Information card for entry 1552206

Preview

Coordinates	1552206.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	S,S'-(((10,20-bis(3,5-di-tert-butylphenyl)porphyrin-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene))diethanethioate
Formula	C68 H66 N4 O2 S2
Calculated formula	C68 H66 N4 O2 S2
Title of publication	Unravelling the conductance path through single-porphyrin junctions
Authors of publication	El Abbassi, Maria; Zwick, Patrick; Rates, Alfredo; Stefani, Davide; Prescimone, Alessandro; Mayor, Marcel; van der Zant, Herre S. J.; Dulić, Diana
Journal of publication	Chemical Science
Year of publication	2019
a	10.2458 ± 0.0005 Å
b	16.2032 ± 0.0007 Å
c	19.8087 ± 0.0009 Å
α	72.034 ± 0.003°
β	79.82 ± 0.004°
γ	73.234 ± 0.004°
Cell volume	2981.3 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1631
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for all reflections	0.3578
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.3506
Goodness-of-fit parameter for all reflections included in the refinement	1.1616
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
217514 (current)	2019-08-14	cif/ Adding structures of 1552201, 1552202, 1552203, 1552204, 1552205, 1552206, 1552207, 1552208, 1552209 via cif-deposit CGI script.	1552206.cif