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Information card for entry 1558860
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| Coordinates | 1558860.cif |
|---|---|
| Structure factors | 1558860.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II) |
|---|---|
| Formula | C18 H22 Ca O12 |
| Calculated formula | C18 H22 Ca O12 |
| SMILES | [Ca](OC(=O)[C@H]1COc2ccccc2O1)([OH2])([OH2])(OC(=O)[C@@H]1COc2ccccc2O1)([OH2])[OH2] |
| Title of publication | Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II) |
| Authors of publication | Camargo-Cortés, Esmit B.; Acosta, Mirna; Martínez, Juan C.; Pineda, Leslie W. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | x201092 |
| a | 5.3477 ± 0.0004 Å |
| b | 26.6084 ± 0.0018 Å |
| c | 7.7367 ± 0.0005 Å |
| α | 90° |
| β | 106.715 ± 0.002° |
| γ | 90° |
| Cell volume | 1054.37 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.385 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255344 (current) | 2020-08-15 | cif/ hkl/ Adding structures of 1558860 via cif-deposit CGI script. |
1558860.cif 1558860.hkl |
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Users of the data should acknowledge the original authors of the
structural data.