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Information card for entry 2232861
Preview
| Coordinates | 2232861.cif |
|---|---|
| Structure factors | 2232861.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2,5-bis[(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5- yl)methylideneamino]thiophene-3,4-dicarboxylate acetone monosolvate |
|---|---|
| Formula | C27 H28 N2 O9 S3 |
| Calculated formula | C27 H28 N2 O9 S3 |
| SMILES | CC(=O)C.CCOC(=O)c1c(/N=C/c2scc3c2OCCO3)sc(c1C(=O)OCC)/N=C/c1scc2c1OCCO2 |
| Title of publication | Diethyl 2,5-bis[(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)methylideneamino]thiophene-3,4-dicarboxylate acetone monosolvate |
| Authors of publication | Dufresne, Stéphane; Bolduc, Andréanne; Skene, W. G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3138 |
| a | 13.288 ± 0.003 Å |
| b | 23.541 ± 0.005 Å |
| c | 9.0627 ± 0.0018 Å |
| α | 90° |
| β | 98.27 ± 0.03° |
| γ | 90° |
| Cell volume | 2805.4 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (current) | 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 2/23/28. |
2232861.cif 2232861.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. |
2232861.cif 2232861.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232861.cif 2232861.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. | 2232861.cif 2232861.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232861.cif 2232861.hkl |
| 31742 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232861 via cif-deposit CGI script. |
2232861.cif |
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Users of the data should acknowledge the original authors of the
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