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Information card for entry 1550422
Preview
Coordinates | 1550422.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H52 Cl12 N8 O6 |
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Calculated formula | C66 H52 Cl12 N8 O6 |
SMILES | ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl.O=C1NCc2c3ccccc3c(CNC(=O)c3nc(C(=O)NCc4c5c(c(CNC(=O)c6nc1ccc6)c1c4cccc1)cccc5)ccc3)c1ccccc21.O(C)c1cc2nc3c(nc2cc1)cc(OC)cc3 |
Title of publication | Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and Azaacene Derivatives |
Authors of publication | Gozálvez, Cristian; Zafra, José L.; Saeki, Akinori; Melle-Franco, Manuel; Casado Cordón, Juan; Mateo-Alonso, Aurelio |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.6274 ± 0.0004 Å |
b | 12.6722 ± 0.0006 Å |
c | 13.0666 ± 0.0004 Å |
α | 76.113 ± 0.003° |
β | 81.646 ± 0.003° |
γ | 68.89 ± 0.004° |
Cell volume | 1590.27 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0701 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1521 |
Weighted residual factors for all reflections included in the refinement | 0.1581 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/1550422.html
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Users of the data should acknowledge the original authors of the
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