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Information card for entry 2231025
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| Coordinates | 2231025.cif |
|---|---|
| Structure factors | 2231025.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Bis[3-(1,3-dioxoisoindolin-2-yl)propyl]-1<i>H</i>- anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
|---|---|
| Formula | C37 H26 N4 O7 |
| Calculated formula | C37 H26 N4 O7 |
| SMILES | O=C1c2c(C(=O)c3ccc4N(C(=O)N(c4c13)CCCN1C(=O)c3ccccc3C1=O)CCCN1C(=O)c3ccccc3C1=O)cccc2 |
| Title of publication | 1,3-Bis[3-(1,3-dioxoisoindolin-2-yl)propyl]-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
| Authors of publication | Afrakssou, Zahra; Rodi, Youssef Kandri; Capet, Frédéric; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2137 |
| a | 8.4278 ± 0.0002 Å |
| b | 13.1258 ± 0.0003 Å |
| c | 13.7966 ± 0.0003 Å |
| α | 94.359 ± 0.001° |
| β | 92.472 ± 0.001° |
| γ | 105.351 ± 0.001° |
| Cell volume | 1464.31 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2231025.cif 2231025.hkl |
| 181232 | 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 2/23/10. |
2231025.cif 2231025.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. |
2231025.cif 2231025.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231025.cif 2231025.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231025.cif 2231025.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231025.cif 2231025.hkl |
| 26917 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231025 via cif-deposit CGI script. |
2231025.cif |
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Users of the data should acknowledge the original authors of the
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