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Information card for entry 2022773
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| Coordinates | 2022773.cif |
|---|---|
| Structure factors | 2022773.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(2-phthalimidoethyl)ammonium chloride dihydrate |
|---|---|
| Chemical name | Bis[2-(1,3-dioxoisoindol-2-yl)ethyl]azanium chloride dihydrate |
| Formula | C20 H22 Cl N3 O6 |
| Calculated formula | C20 H22 Cl N3 O6 |
| SMILES | [Cl-].O=C1N(C(=O)c2c1cccc2)CC[NH2+]CCN1C(=O)c2ccccc2C1=O.O.O |
| Title of publication | Synthesis and crystal structure of bis-(2-phthal-imido-eth-yl)ammonium chloride dihydrate. |
| Authors of publication | Young, Barry S.; Lee, Jamie L.; Gembicky, Milan; Bailey, Jake; Smith, Gary L. N. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 575 - 577 |
| a | 12.0401 ± 0.0006 Å |
| b | 15.4829 ± 0.0007 Å |
| c | 11.2543 ± 0.0006 Å |
| α | 90° |
| β | 105.719 ± 0.0017° |
| γ | 90° |
| Cell volume | 2019.52 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285054 (current) | 2023-07-06 | cif/ Updating files of 2022773 Original log message: Adding full bibliography for 2022773.cif. |
2022773.cif 2022773.hkl |
| 284038 | 2023-05-27 | cif/ hkl/ Adding structures of 2022773 via cif-deposit CGI script. |
2022773.cif 2022773.hkl |
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