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Information card for entry 4500981
Preview
| Coordinates | 4500981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | phenanthridinium oxalate monohydrate |
|---|---|
| Formula | C15 H13 N O5 |
| Calculated formula | C15 H13 N O5 |
| SMILES | [O-]C(=O)C(=O)O.O.[nH+]1cc2c(c3c1cccc3)cccc2 |
| Title of publication | Neutral and Ionic Supramolecular Complexes of Phenanthridine and Some Common Dicarboxylic Acids: Hydrogen Bond and Melting Point Considerations |
| Authors of publication | Orola, Liana; Veidis, Mikelis V.; Mutikainen, Ilpo; Sarcevica, Inese |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 4009 |
| a | 7.557 ± 0.002 Å |
| b | 9.469 ± 0.002 Å |
| c | 18.562 ± 0.004 Å |
| α | 90° |
| β | 95.51 ± 0.03° |
| γ | 90° |
| Cell volume | 1322.1 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for all reflections | 0.0925 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0274 |
| Diffraction radiation wavelength | 0.7107 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. |
4500981.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4500981.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500981.cif |
| 34714 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500981 via cif-deposit CGI script. |
4500981.cif |
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Users of the data should acknowledge the original authors of the
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