Crystallography Open Database

Information card for entry 1552203

Preview

Coordinates	1552203.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin
Formula	C50 H54 N4 Si2
Calculated formula	C50 H54 N4 Si2
SMILES	[Si](C#CC1=c2[nH]c(=C(c3nc(=C(c4[nH]c(C(=c5nc1cc5)c1ccc(cc1)C(C)(C)C)cc4)C#C[Si](C)(C)C)cc3)c1ccc(C(C)(C)C)cc1)cc2)(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	10.1051 ± 0.0006 Å
b	15.0628 ± 0.0008 Å
c	15.657 ± 0.0009 Å
α	71.6998 ± 0.0019°
β	78.9052 ± 0.0019°
γ	77.5688 ± 0.0019°
Cell volume	2189.5 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for all reflections	0.1127
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.9088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1552203.cif