Crystallography Open Database

Information card for entry 1552201

Preview

Coordinates	1552201.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((4-(tert-butyl)phenyl)ethynyl)porphyrinato]zinc(II)
Formula	C72 H76 N4 O2 Zn
Calculated formula	C72 H76 N4 O2 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	14.3919 ± 0.0007 Å
b	15.0704 ± 0.0007 Å
c	15.2655 ± 0.0008 Å
α	96.327 ± 0.002°
β	113.1 ± 0.002°
γ	102.726 ± 0.002°
Cell volume	2898.5 ± 0.3 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	0.067
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 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.	1552201.cif