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Information card for entry 4001851
Preview
Coordinates | 4001851.cif |
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Original paper (by DOI) | HTML |
Formula | C72 H92 N2 O6 |
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Calculated formula | C72 H92 N2 O6 |
SMILES | CCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(cc2OCCCCCC)C#Cc2ccncc2)c(cc1C#Cc1cc(OCCCCCC)c(cc1OCCCCCC)C#Cc1ccncc1)OCCCCCC |
Title of publication | Oligo(aryleneethynylene)s with Terminal Pyridyl Groups: Synthesis and Length Dependence of the Tunneling-to-Hopping Transition of Single-Molecule Conductances |
Authors of publication | Zhao, Xiaotao; Huang, Cancan; Gulcur, Murat; Batsanov, Andrei S.; Baghernejad, Masoud; Hong, Wenjing; Bryce, Martin R.; Wandlowski, Thomas |
Journal of publication | Chemistry of Materials |
Year of publication | 2013 |
Journal volume | 25 |
Journal issue | 21 |
Pages of publication | 4340 |
a | 24.021 ± 0.004 Å |
b | 4.8652 ± 0.0009 Å |
c | 28.577 ± 0.005 Å |
α | 90° |
β | 106.733 ± 0.019° |
γ | 90° |
Cell volume | 3198.3 ± 1 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0936 |
Residual factor for significantly intense reflections | 0.0713 |
Weighted residual factors for significantly intense reflections | 0.1635 |
Weighted residual factors for all reflections included in the refinement | 0.1767 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | Synchrotron |
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/4001851.html
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