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Information card for entry 4511552
Preview
| Coordinates | 4511552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,7-Phenanthroline + water + HCl |
|---|---|
| Formula | C24 H21 Cl N4 O2 |
| Calculated formula | C24 H21 Cl N4 O2 |
| SMILES | [Cl-].n1cccc2ccc3ncccc3c12.n1cccc2ccc3[nH+]cccc3c12.O.O |
| Title of publication | Poly(pseudo)rotaxane-like Network Mediated by Hydrogen Bonds in the Solid-State Structure of 1,7-Phenanthroline |
| Authors of publication | Arora, Kapildev K.; Pedireddi, V. R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1309 |
| a | 6.852 ± 0.001 Å |
| b | 17.012 ± 0.001 Å |
| c | 17.31 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2017.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511552.cif |
| 179662 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511552.cif |
| 119735 | 2014-07-08 | cif/ Adding structures of 4511552 via cif-deposit CGI script. |
4511552.cif |
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Users of the data should acknowledge the original authors of the
structural data.