Crystallography Open Database

Information card for entry 1552208

Preview

Coordinates	1552208.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,10,15,20-tetrakis-(4-(tert-butyl)phenyl) porphyrin
Formula	C60 H62 N4
Calculated formula	C60 H62 N4
SMILES	c12=C(c3[nH]c(C(=c4ccc(n4)C(=c4[nH]c(=C(c(n1)cc2)c1ccc(cc1)C(C)(C)C)cc4)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C
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	13.6207 ± 0.0003 Å
b	16.2758 ± 0.0003 Å
c	15.1875 ± 0.0003 Å
α	90°
β	133.42 ± 0.001°
γ	90°
Cell volume	2445.48 ± 0.09 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
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	0.0448
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for all reflections	0.1115
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	0.9103
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.	1552208.cif