Crystallography Open Database

Information card for entry 1552202

Preview

Coordinates	1552202.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrinato]zinc(II)
Formula	C68 H88 N4 O5 Si2 Zn
Calculated formula	C68 H88 N4 O5 Si2 Zn
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	10.093 ± 0.0006 Å
b	12.9691 ± 0.0008 Å
c	13.722 ± 0.0008 Å
α	111.916 ± 0.003°
β	107.689 ± 0.003°
γ	94.609 ± 0.003°
Cell volume	1548.96 ± 0.17 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for all reflections	0.2288
Weighted residual factors for significantly intense reflections	0.2113
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1552202.cif