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Information card for entry 2233090
Preview
| Coordinates | 2233090.cif |
|---|---|
| Structure factors | 2233090.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3a,11b-Dihydroxy-3a,11b-dihydro-1<i>H</i>-imidazo[4,5- <i>f</i>][1,10]phenanthroline-2(3<i>H</i>)-thione |
|---|---|
| Chemical name | 2,6-dihydroxy-11,14-diazatetracyclo[11.4.0.0^2,6^.0^7,12^]heptadeca- 1(13),7(12),8,10,14,16-hexaene-4-thione |
| Formula | C13 H10 N4 O2 S |
| Calculated formula | C13 H10 N4 O2 S |
| SMILES | S=C1N[C@]2(O)c3c(nccc3)c3ncccc3[C@]2(O)N1 |
| Title of publication | 3a,11b-Dihydroxy-3a,11b-dihydro-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-2(3<i>H</i>)-thione |
| Authors of publication | Wang, Hua; Mei, Peng; Chu, Wen-Yi; Sun, Zhi-Zhong; Hou, Yan-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o208 |
| a | 11.259 ± 0.004 Å |
| b | 12.815 ± 0.004 Å |
| c | 8.565 ± 0.003 Å |
| α | 90° |
| β | 100.382 ± 0.005° |
| γ | 90° |
| Cell volume | 1215.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1623 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| 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. |
2233090.cif 2233090.hkl |
| 181252 | 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 2/23/30. |
2233090.cif 2233090.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. |
2233090.cif 2233090.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233090.cif 2233090.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. | 2233090.cif 2233090.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233090.cif 2233090.hkl |
| 32144 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233090 via cif-deposit CGI script. |
2233090.cif |
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Users of the data should acknowledge the original authors of the
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