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Information card for entry 2242835
Preview
| Coordinates | 2242835.cif |
|---|---|
| Structure factors | 2242835.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Tiiii[C~3~H~7~,CH~3~,C~6~H~5~] mephedrone hydrochloride methanol monosolvate |
|---|---|
| Chemical name | Methyl[1-(4-methylphenyl)-1-oxopropan-2-yl]azanium chloride 2,8,14,20-tetrapropyl-5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-<i>O</i>,<i>O</i>')resorcin[4]arene methanol monosolvate |
| Formula | C80 H88 Cl N O14 P4 |
| Calculated formula | C80 H88 Cl N O14 P4 |
| Title of publication | Crystal structure of a host–guest complex between mephedrone hydrochloride and a tetraphosphonate cavitand |
| Authors of publication | Biavardi, Elisa; Massera, Chiara |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 277 - 283 |
| a | 17.5353 ± 0.0008 Å |
| b | 22.4798 ± 0.0009 Å |
| c | 21.2031 ± 0.0009 Å |
| α | 90° |
| β | 109.455 ± 0.001° |
| γ | 90° |
| Cell volume | 7880.8 ± 0.6 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1181 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.2363 |
| Weighted residual factors for all reflections included in the refinement | 0.2752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2242835.cif 2242835.hkl |
| 213390 | 2019-01-30 | cif/ hkl/ Adding structures of 2242835 via cif-deposit CGI script. |
2242835.cif 2242835.hkl |
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Users of the data should acknowledge the original authors of the
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