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Information card for entry 4511788
Preview
| Coordinates | 4511788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Ca N2 O6 |
|---|---|
| Calculated formula | C12 H8 Ca N2 O6 |
| SMILES | O=C(c1ccn(cc1)=O)[O-].[Ca+2].C(=O)(c1ccn(cc1)=O)[O-] |
| Title of publication | Li+and Ca2+Derivatives of the Isonicotinate-N-oxide Ion Including Single Crystal-to-Single Crystal Transformations |
| Authors of publication | White, Keith F.; Abrahams, Brendan F.; Maynard-Casely, Helen; Robson, Richard |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4602 |
| a | 7.0489 ± 0.0006 Å |
| b | 10.8422 ± 0.0007 Å |
| c | 8.0341 ± 0.0007 Å |
| α | 90° |
| β | 107.826 ± 0.009° |
| γ | 90° |
| Cell volume | 584.53 ± 0.09 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1654 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4511788.cif |
| 179664 | 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 4/51/17. |
4511788.cif |
| 122855 | 2014-09-06 | cif/ Updating files of 4511785, 4511786, 4511787, 4511788, 4511789 Original log message: Adding full bibliography for 4511785--4511789.cif. |
4511788.cif |
| 122347 | 2014-08-22 | cif/ Adding structures of 4511785, 4511786, 4511787, 4511788, 4511789 via cif-deposit CGI script. |
4511788.cif |
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Users of the data should acknowledge the original authors of the
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