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Information card for entry 4504076
Preview
| Coordinates | 4504076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H26 O14 Pb S2 |
|---|---|
| Calculated formula | C12 H26 O14 Pb S2 |
| SMILES | C1C[O]2CC[O]3CC[O]4CC[O](CCOCCO1)[Pb]234(OS(=O)(=O)O)OS(=O)(=O)O |
| Title of publication | Solution and Solid-State Preparation of 18-Crown-6 and 15-Crown-5 Adducts of Hydrogen Sulfate Salts and an Investigation of the Reversible Dehydration Processes |
| Authors of publication | Braga, Dario; Gandolfi, Massimo; Lusi, Matteo; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 919 |
| a | 10.336 ± 0.005 Å |
| b | 10.418 ± 0.006 Å |
| c | 10.648 ± 0.003 Å |
| α | 76.58 ± 0.04° |
| β | 77.71 ± 0.03° |
| γ | 76.96 ± 0.04° |
| Cell volume | 1070.8 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504076.cif |
| 179575 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40. |
4504076.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504076.cif |
| 44909 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504076 via cif-deposit CGI script. |
4504076.cif |
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Users of the data should acknowledge the original authors of the
structural data.