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Information card for entry 2000008
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| Coordinates | 2000008.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Aqua(citric acid)(hydrogen citrato)calcium monohydrate |
|---|---|
| Formula | C12 H18 Ca O16 |
| Calculated formula | C12 H18 Ca O16 |
| Title of publication | Crystal structure of aqua(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3] |
| Authors of publication | Kaduk, James A. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1689 - 1693 |
| a | 8.37267 ± 0.00011 Å |
| b | 10.9032 ± 0.0003 Å |
| c | 11.0629 ± 0.0003 Å |
| α | 105.203 ± 0.0006° |
| β | 100.685 ± 0.0004° |
| γ | 110.71 ± 0.0003° |
| Cell volume | 867.25 ± 0.04 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Weighted residual factors for significantly intense reflections | 0.15496 |
| Goodness-of-fit parameter for all reflections | 2.352 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41307 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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