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Information card for entry 7212737
Preview
| Coordinates | 7212737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl) phenyl)ethynyl-2,5-dihexyloxybenzene |
|---|---|
| Chemical name | 1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl) phenyl]ethynyl-2,5-dihexyloxybenzene |
| Formula | C43 H45 N O2 S |
| Calculated formula | C43 H45 N O2 S |
| Title of publication | Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates. |
| Authors of publication | Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 44 |
| Pages of publication | 14804 - 14811 |
| a | 11.5674 ± 0.0013 Å |
| b | 11.8696 ± 0.0013 Å |
| c | 13.9863 ± 0.0016 Å |
| α | 106.21 ± 0.01° |
| β | 102.5 ± 0.01° |
| γ | 94.14 ± 0.01° |
| Cell volume | 1782.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212737.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212737.cif |
| 93263 | 2014-01-12 | cif/ Adding structures of 7212737 via cif-deposit CGI script. |
7212737.cif |
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Users of the data should acknowledge the original authors of the
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