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Information card for entry 1566036
Preview
| Coordinates | 1566036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ca3 Cs2 O16 S4 |
|---|---|
| Calculated formula | Ca3 Cs2 O16 S4 |
| SMILES | [O-]S(=O)(=O)[O-].[Ca+2].[Cs+].[O-]S(=O)(=O)[O-].[Ca+2].[Ca+2].[O-]S(=O)(=O)[O-].[Cs+].O=S(=O)([O-])[O-] |
| Title of publication | Crystal Structure and Theoretical Analysis of Cs2Ca3(SO4)4 |
| Authors of publication | Fang, Penglin; Tang, Wenyue; Shen, Yaoguo; Hong, Jinquan; Li, Yongming; Jia, Junrong |
| Journal of publication | Crystals |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 126 |
| a | 9.9153 ± 0.0008 Å |
| b | 9.376 ± 0.0006 Å |
| c | 9.8044 ± 0.0009 Å |
| α | 90° |
| β | 118.365 ± 0.003° |
| γ | 90° |
| Cell volume | 802.04 ± 0.11 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272126 (current) | 2022-01-19 | cif/ Adding structures of 1566036 via cif-deposit CGI script. |
1566036.cif |
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Users of the data should acknowledge the original authors of the
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