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Information card for entry 1552209
Preview
Coordinates | 1552209.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,15-bis(3,5-di-tert-butylphenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin |
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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 Fobs | No |
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The link is: https://www.crystallography.net/1552209.html
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Users of the data should acknowledge the original authors of the
structural data.