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Information card for entry 2240107
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| Coordinates | 2240107.cif |
|---|---|
| Structure factors | 2240107.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-Bis(1,3-dioxoisoindolin-1-yl)urea dihydrate |
|---|---|
| Formula | C17 H14 N4 O7 |
| Calculated formula | C17 H14 N4 O7 |
| SMILES | O=C1c2c(cccc2)C(=O)N1NC(=O)NN1C(=O)c2c(cccc2)C1=O.O.O |
| Title of publication | Crystal structure of 1,3-bis(1,3-dioxoisoindolin-1-yl)urea dihydrate: a urea-based anion receptor |
| Authors of publication | Medrano, Felipe; Lujano, Sergio; Godoy-Alcántar, Carolina; Tlahuext, Hugo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 373 - 375 |
| a | 15.268 ± 0.003 Å |
| b | 7.8053 ± 0.0016 Å |
| c | 14.729 ± 0.003 Å |
| α | 90° |
| β | 102.097 ± 0.003° |
| γ | 90° |
| Cell volume | 1716.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240107.cif 2240107.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240107.cif 2240107.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240107.cif 2240107.hkl |
| 125889 | 2014-10-26 | cif/ hkl/ Adding structures of 2240107 via cif-deposit CGI script. |
2240107.cif 2240107.hkl |
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Users of the data should acknowledge the original authors of the
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