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Information card for entry 2020883
Preview
| Coordinates | 2020883.cif |
|---|---|
| Structure factors | 2020883.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquacalcium(II)]-bis(μ~2~-2-hydroxybenzoato)] |
|---|---|
| Formula | C14 H14 Ca O8 |
| Calculated formula | C14 H14 Ca O8 |
| SMILES | [Ca+2].Oc1ccccc1C(=O)[O-].O.Oc1ccccc1C(=O)[O-].O |
| Title of publication | Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous solubility |
| Authors of publication | Allan, Pamela; Arlin, Jean-Baptiste; Kennedy, Alan R.; Walls, Aiden |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| a | 16.4233 ± 0.0014 Å |
| b | 11.5002 ± 0.0009 Å |
| c | 7.6203 ± 0.0006 Å |
| α | 90° |
| β | 91.914 ± 0.007° |
| γ | 90° |
| Cell volume | 1438.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205157 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 2020883, 2020884, 2020885, 2020886, 2020887, 2020888, 2020889, 2020890, 2020891, 2020892, 2020893 via cif-deposit CGI script. |
2020883.cif 2020883.hkl |
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Users of the data should acknowledge the original authors of the
structural data.