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Information card for entry 4319079
Preview
| Coordinates | 4319079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H33 Al O18 S3 |
|---|---|
| Calculated formula | C12 H33 Al O18 S3 |
| SMILES | c1(CS(=O)(=O)[O-])cc(cc(c1)CS(=O)(=O)[O-])CS(=O)(=O)[O-].[OH2][Al]([OH2])([OH2])([OH2])([OH2])[OH2].CO.CO.CO |
| Title of publication | Intra- and Intermolecular Second-Sphere Coordination Chemistry: Formation of Capsules, Half-Capsules, and Extended Structures with Hexaaquo- and Hexaamminemetal Ions |
| Authors of publication | Sean A. Dalrymple; Masood Parvez; George K. H. Shimizu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6986 - 6996 |
| a | 13.9044 ± 0.0016 Å |
| b | 13.904 Å |
| c | 23.799 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3984.6 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4319079.cif |
| 179270 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/90. |
4319079.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319079.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319079.cif |
| 15809 | 2011-03-17 | ../uploads/cif-deposit/cod/cif Adding structures of 4319079 via cif-deposit CGI script. |
4319079.cif |
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