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Information card for entry 7027727
Preview
| Coordinates | 7027727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,10-Phenanthroline-5,6-dione |
|---|---|
| Formula | C12 H6 N2 O2 |
| Calculated formula | C12 H6 N2 O2 |
| SMILES | O=C1c2cccnc2c2ncccc2C1=O |
| Title of publication | Co-ordination properties of 1,10-phenanthroline-5,6-dione towards group 4 and 5 metals in low and high oxidation states † |
| Authors of publication | Calderazzo, Fausto; Marchetti, Fabio; Pampaloni, Guido; Passarelli, Vincenzo |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 24 |
| Pages of publication | 4389 |
| a | 7.272 ± 0.001 Å |
| b | 9.336 ± 0.001 Å |
| c | 13.605 ± 0.001 Å |
| α | 83.05 ± 0.01° |
| β | 84.24 ± 0.01° |
| γ | 83.45 ± 0.01° |
| Cell volume | 907.38 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027727.cif |
| 179983 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77. |
7027727.cif |
| 95682 | 2014-01-28 | cif/ Adding structures of 7027727 via cif-deposit CGI script. |
7027727.cif |
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Users of the data should acknowledge the original authors of the
structural data.