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Information card for entry 2238116
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| Coordinates | 2238116.cif |
|---|---|
| Structure factors | 2238116.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1,3,5-Tris[(phthalimido)methyl]-2,4,6-trimethoxybenzene |
|---|---|
| Chemical name | 2,2',2''-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione) |
| Formula | C36 H27 N3 O9 |
| Calculated formula | C36 H27 N3 O9 |
| SMILES | COc1c(CN2C(=O)c3c(C2=O)cccc3)c(OC)c(c(c1CN1C(=O)c2c(C1=O)cccc2)OC)CN1C(=O)c2c(C1=O)cccc2 |
| Title of publication | 2,2',2''-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione) |
| Authors of publication | Rosien, Jan-Ruven; Seichter, Wilhelm; Mazik, Monika |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o680 |
| a | 10.237 ± 0.0003 Å |
| b | 10.3671 ± 0.0003 Å |
| c | 14.6501 ± 0.0004 Å |
| α | 79.804 ± 0.001° |
| β | 79.512 ± 0.001° |
| γ | 83.874 ± 0.001° |
| Cell volume | 1500.2 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238116.cif 2238116.hkl |
| 181303 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/81. |
2238116.cif 2238116.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238116.cif 2238116.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238116.cif 2238116.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238116.cif 2238116.hkl |
| 86840 | 2013-07-11 | cif/ Adding structures of 2238116 via cif-deposit CGI script. |
2238116.cif |
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Users of the data should acknowledge the original authors of the
structural data.