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Information card for entry 4504077
Preview
| Coordinates | 4504077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H30 O12 S |
|---|---|
| Calculated formula | C12 H24 O12 S |
| SMILES | [OH3+].O.S(=O)(=O)(O)[O-].C1COCCOCCOCCOCCOCCO1 |
| 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 | 11.079 ± 0.004 Å |
| b | 8.22 ± 0.004 Å |
| c | 11.525 ± 0.005 Å |
| α | 90° |
| β | 112.95 ± 0.05° |
| γ | 90° |
| Cell volume | 966.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.2205 |
| Residual factor for significantly intense reflections | 0.0883 |
| Weighted residual factors for significantly intense reflections | 0.2382 |
| Weighted residual factors for all reflections included in the refinement | 0.3356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504077.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. |
4504077.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504077.cif |
| 44910 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504077 via cif-deposit CGI script. |
4504077.cif |
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Users of the data should acknowledge the original authors of the
structural data.