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Information card for entry 4500980
Preview
| Coordinates | 4500980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | phenanthridinium oxalate |
|---|---|
| Formula | C15 H11 N O4 |
| Calculated formula | C15 H11 N O4 |
| SMILES | OC(=O)C(=O)[O-].[nH+]1c2c(c3c(c1)cccc3)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 | 5.584 ± 0.001 Å |
| b | 10.23 ± 0.002 Å |
| c | 10.962 ± 0.002 Å |
| α | 75.17 ± 0.03° |
| β | 84.53 ± 0.03° |
| γ | 86.35 ± 0.03° |
| Cell volume | 602.1 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for all reflections | 0.1378 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0248 |
| 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. |
4500980.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. |
4500980.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500980.cif |
| 34713 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500980 via cif-deposit CGI script. |
4500980.cif |
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Users of the data should acknowledge the original authors of the
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