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Information card for entry 4105245
Preview
| Coordinates | 4105245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,8-Di(4-pyridyl)-1,3,5,7-octatetrayne |
|---|---|
| Formula | C18 H8 N2 |
| Calculated formula | C18 H8 N2 |
| SMILES | c1cc(ccn1)C#CC#CC#CC#Cc1ccncc1 |
| Title of publication | Oligoyne Single Molecule Wires |
| Authors of publication | Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce; Santiago Martín; Richard J. Nichols; Simon J. Higgins; Víctor M. García-Suárez; Colin J. Lambert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15647 - 15654 |
| a | 3.769 ± 0.0005 Å |
| b | 18.064 ± 0.002 Å |
| c | 9.6698 ± 0.0013 Å |
| α | 90° |
| β | 99.88 ± 0.01° |
| γ | 90° |
| Cell volume | 648.59 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0647 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105245.cif |
| 178798 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52. |
4105245.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105245.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105245.cif |
| 30439 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105245 via cif-deposit CGI script. |
4105245.cif |
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Users of the data should acknowledge the original authors of the
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