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Information card for entry 1505193
Preview
| Coordinates | 1505193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H14 N2 O |
|---|---|
| Calculated formula | C18 H14 N2 O |
| SMILES | Oc1cc(ccc1)C#N.n1ccc(c2ccccc2)cc1 |
| Title of publication | Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor |
| Authors of publication | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 401 |
| a | 9.906 ± 0.012 Å |
| b | 21.65 ± 0.03 Å |
| c | 7.59 ± 0.009 Å |
| α | 90° |
| β | 112.14 ± 0.02° |
| γ | 90° |
| Cell volume | 1508 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0992 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505193.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505193.cif |
| 176729 | 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. |
1505193.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505193.cif |
| 45402 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505193 via cif-deposit CGI script. |
1505193.cif |
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Users of the data should acknowledge the original authors of the
structural data.