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Information card for entry 4501269
Preview
| Coordinates | 4501269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-adamantanedicarboxylic acid (E)-2,2'-(ethene-1,2-diyl)dipyridine 1-oxide |
|---|---|
| Formula | C24 H26 N2 O6 |
| Calculated formula | C24 H26 N2 O6 |
| SMILES | O=C(O)C12CC3CC(CC(C3)(C1)C(=O)O)C2.O=n1ccccc1/C=C/c1n(=O)cccc1 |
| Title of publication | Co-Crystals of 1,3-Adamantanedicarboxylic Acid with N-Oxide and Aza Compounds |
| Authors of publication | Manjare, Yogesh; Pedireddi, V. R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 5079 |
| a | 23.332 ± 0.007 Å |
| b | 13.044 ± 0.004 Å |
| c | 13.742 ± 0.004 Å |
| α | 90° |
| β | 95.881 ± 0.005° |
| γ | 90° |
| Cell volume | 4160 ± 2 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0873 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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. |
4501269.cif |
| 179543 | 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 4/50/12. |
4501269.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501269.cif |
| 34831 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501267, 4501268, 4501269, 4501270, 4501271 via cif-deposit CGI script. |
4501269.cif |
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