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Information card for entry 1552204
Preview
Coordinates | 1552204.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrinato]zinc(II) |
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Formula | C58 H68 N4 O2 Si2 Zn |
Calculated formula | C58 H68 N4 O2 Si2 Zn |
SMILES | c1cc2=C(c3ccc(cc3)C(C)(C)C)c3n4[Zn]56([n]7c(C(=c8n6c(=C(c1[n]25)C#C[Si](C)(C)C)cc8)c1ccc(cc1)C(C)(C)C)ccc7=C(c4cc3)C#C[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1 |
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 | 9.3697 ± 0.0007 Å |
b | 10.2821 ± 0.0008 Å |
c | 14.2974 ± 0.0011 Å |
α | 106.979 ± 0.003° |
β | 98.215 ± 0.003° |
γ | 92.569 ± 0.003° |
Cell volume | 1298.4 ± 0.17 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0316 |
Residual factor for significantly intense reflections | 0.0292 |
Weighted residual factors for all reflections | 0.071 |
Weighted residual factors for significantly intense reflections | 0.0692 |
Weighted residual factors for all reflections included in the refinement | 0.071 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9668 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1552204.html
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Users of the data should acknowledge the original authors of the
structural data.