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Information card for entry 2237446
Preview
| Coordinates | 2237446.cif |
|---|---|
| Structure factors | 2237446.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate |
|---|---|
| Formula | C32 H27 N2 O7.5 |
| Calculated formula | C32 H27 N2 O7.5 |
| SMILES | Oc1c([C@H](N2C(=O)c3ccccc3C2=O)[C@@H](N2C(=O)c3ccccc3C2=O)c2ccccc2O)cccc1.OCC.O |
| Title of publication | 2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate |
| Authors of publication | Chin, Jik; Koh, Dongsoo; Lough, Alan J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o406 - o407 |
| a | 10.6848 ± 0.0003 Å |
| b | 10.6848 ± 0.0003 Å |
| c | 47.9935 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5479.2 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237446.cif 2237446.hkl |
| 181296 | 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 2/23/74. |
2237446.cif 2237446.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237446.cif 2237446.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. |
2237446.cif 2237446.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237446.cif 2237446.hkl |
| 78725 | 2013-04-02 | cif/ Adding structures of 2237446 via cif-deposit CGI script. |
2237446.cif |
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Users of the data should acknowledge the original authors of the
structural data.