Crystallography Open Database

Information card for entry 7127512

Preview

Coordinates	7127512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H42 S2
Calculated formula	C52 H42 S2
Title of publication	Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference.
Authors of publication	Schmidt, Maximilian; Wassy, Daniel; Hermann, Mathias; González, M Teresa; Agräit, Nicolás; Zotti, Linda A.; Esser, Birgit; Leary, Edmund
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	6
Pages of publication	745 - 748
a	8.334 ± 0.011 Å
b	10.56 ± 0.013 Å
c	12.426 ± 0.014 Å
α	90.25 ± 0.02°
β	107.99 ± 0.02°
γ	107.34 ± 0.03°
Cell volume	987 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
261552 (current)	2021-02-05	cif/ Updating files of 7127512, 7127513, 7127514 Original log message: Adding full bibliography for 7127512--7127514.cif.	7127512.cif
259669	2020-12-09	cif/ Adding structures of 7127512, 7127513, 7127514 via cif-deposit CGI script.	7127512.cif