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Information card for entry 4501267
Preview
| Coordinates | 4501267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-adamantanedicarboxylic acid 1,3-di(pyridin-4-yl)propane complex |
|---|---|
| Formula | C25 H30 N2 O4 |
| Calculated formula | C25 H30 N2 O4 |
| SMILES | OC(=O)C12CC3(CC(C2)CC(C1)C3)C(=O)O.c1cc(CCCc2ccncc2)ccn1 |
| 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 | 7.31 ± 0.002 Å |
| b | 11.83 ± 0.003 Å |
| c | 13.276 ± 0.004 Å |
| α | 83.311 ± 0.004° |
| β | 77.624 ± 0.004° |
| γ | 76.431 ± 0.004° |
| Cell volume | 1087.4 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
4501267.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. |
4501267.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501267.cif |
| 34831 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501267, 4501268, 4501269, 4501270, 4501271 via cif-deposit CGI script. |
4501267.cif |
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