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Information card for entry 2243712
Preview
| Coordinates | 2243712.cif |
|---|---|
| Structure factors | 2243712.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>catena</i>-Poly[[tetrakis(1-methylpyrrolidin-2-one-κ<i>O</i>)calcium(II)]-μ-(<i>E</i>)-1,1'-dimethyl-2,2'-dioxo-1,1',2,2'-tetrahydro-[3,3'-bipyrrolylidene]-5,5'-bis(thiolato)-κ^2^<i>O</i>:<i>O</i>'] |
|---|---|
| Formula | C30 H44 Ca N6 O6 S2 |
| Calculated formula | C30 H44 Ca N6 O6 S2 |
| Title of publication | Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methylpyrrolidin-2-one |
| Authors of publication | Butcher, Ray J.; Purdy, Andrew P.; Brown, Paul A.; Gunlycke, Daniel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 70 - 74 |
| a | 8.6686 ± 0.0013 Å |
| b | 10.519 ± 0.0015 Å |
| c | 18.998 ± 0.003 Å |
| α | 75.488 ± 0.009° |
| β | 76.847 ± 0.007° |
| γ | 80.905 ± 0.006° |
| Cell volume | 1623.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1812 |
| Residual factor for significantly intense reflections | 0.111 |
| Weighted residual factors for significantly intense reflections | 0.2506 |
| Weighted residual factors for all reflections included in the refinement | 0.3009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243712.cif 2243712.hkl |
| 260116 | 2020-12-23 | cif/ hkl/ Adding structures of 2243712 via cif-deposit CGI script. |
2243712.cif 2243712.hkl |
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Users of the data should acknowledge the original authors of the
structural data.