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Information card for entry 4501922
Preview
| Coordinates | 4501922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-bis(4'-pyridyl)ethene, 1,4-diethynylbenzene complex |
|---|---|
| Formula | C22 H16 N2 |
| Calculated formula | C22 H16 N2 |
| SMILES | c1cc(ccn1)/C=C/c1ccncc1.c1c(ccc(c1)C#C)C#C |
| Title of publication | Role of sp-C−H—N Hydrogen Bonding in Crystal Engineering |
| Authors of publication | Bosch, Eric |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3808 |
| a | 6.0763 ± 0.0006 Å |
| b | 8.1851 ± 0.0008 Å |
| c | 9.4838 ± 0.0009 Å |
| α | 94.27 ± 0.001° |
| β | 108.557 ± 0.001° |
| γ | 107.201 ± 0.001° |
| Cell volume | 419.69 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501922.cif |
| 179550 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/19. |
4501922.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501922.cif |
| 36162 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501919, 4501920, 4501921, 4501922, 4501923, 4501924, 4501925 via cif-deposit CGI script. |
4501922.cif |
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Users of the data should acknowledge the original authors of the
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