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Information card for entry 1515000
Preview
| Coordinates | 1515000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 N2 |
|---|---|
| Calculated formula | C20 H14 N2 |
| SMILES | N#CC(=C\c1ccccc1)/C=C/C(=C/c1ccccc1)C#N |
| Title of publication | Functionalizing molecular wires: a tunable class of α,ω-diphenyl-μ,ν-dicyano-oligoenes |
| Authors of publication | Meisner, Jeffrey S.; Sedbrook, Danielle F.; Krikorian, Markrete; Chen, Jun; Sattler, Aaron; Carnes, Matthew E.; Murray, Christopher B.; Steigerwald, Michael; Nuckolls, Colin |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 1007 |
| a | 10.7874 ± 0.0015 Å |
| b | 6.1038 ± 0.0008 Å |
| c | 11.5494 ± 0.0016 Å |
| α | 90° |
| β | 104.177 ± 0.002° |
| γ | 90° |
| Cell volume | 737.3 ± 0.17 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515000.cif |
| 110836 | 2014-04-20 | cif/ Adding structures of 1514998, 1514999, 1515000, 1515001, 1515002, 1515003, 1515004 via cif-deposit CGI script. |
1515000.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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License
.
Users of the data should acknowledge the original authors of the
structural data.