Crystallography Open Database

Information card for entry 1552209

Preview

Coordinates	1552209.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,15-bis(3,5-di-tert-butylphenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin
Formula	C62 H78 N4 O Si2
Calculated formula	C62 H78 N4 O Si2
SMILES	[Si](C#CC1=c2[nH]c(=C(c3nc(=C(c4[nH]c(C(=c5nc1cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)C#C[Si](C)(C)C)cc3)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc2)(C)(C)C.O1CCCC1
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	31.3225 ± 0.0013 Å
b	12.3379 ± 0.0005 Å
c	14.6291 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5653.5 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for all reflections	0.146
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.9893
Diffraction radiation wavelength	1.5418 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.	1552209.cif