Crystallography Open Database

Information card for entry 1552207

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Structure parameters

Chemical name	[S,S'-(((10,20-bis(4-(tert-butyl)phenyl)porphyrinato-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene)) diethanethioate]zinc(II)
Formula	C64 H56 N4 O3 S2 Zn
Calculated formula	C64 H56 N4 O3 S2 Zn
SMILES	[Zn]123([O]4CCCC4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(C(C)(C)C)cc1)cc2)C#Cc1ccc(SC(=O)C)cc1)cc3)c1ccc(cc1)C(C)(C)C)cc6)C#Cc1ccc(SC(=O)C)cc1
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	10.5687 ± 0.0006 Å
b	17.5433 ± 0.0009 Å
c	14.2726 ± 0.0008 Å
α	90°
β	90.077 ± 0.003°
γ	90°
Cell volume	2646.3 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections	0.117
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.8466
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552207.cif
217514	2019-08-14	cif/ Adding structures of 1552201, 1552202, 1552203, 1552204, 1552205, 1552206, 1552207, 1552208, 1552209 via cif-deposit CGI script.	1552207.cif