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Information card for entry 2105308
Preview
| Coordinates | 2105308.cif |
|---|---|
| Structure factors | 2105308.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Formula | C46.5 H28 Cl D N4 S3 |
|---|---|
| Calculated formula | C46.5 H28 Cl D N4 S3 |
| SMILES | s1c(nnc1c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1)c1sccc1c1ccc(n2c3ccccc3c3ccccc23)cc1.ClC(Cl)([2H])[2H] |
| Title of publication | Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9<i>H</i>-carbazole]: isostructurality, modularity and order–disorder theory |
| Authors of publication | Stöger, Berthold; Kautny, Paul; Lumpi, Daniel; Zobetz, Erich; Fröhlich, Johannes |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 667 - 676 |
| a | 15.3042 ± 0.0003 Å |
| b | 10.0019 ± 0.0002 Å |
| c | 47.6862 ± 0.001 Å |
| α | 90° |
| β | 91.7802 ± 0.0012° |
| γ | 90° |
| Cell volume | 7295.9 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.0431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105308.cif 2105308.hkl |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105308.cif 2105308.hkl |
| 180912 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/53. |
2105308.cif 2105308.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2105308.cif 2105308.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105308.cif 2105308.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. | 2105308.cif 2105308.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2105308.cif 2105308.hkl |
| 71282 | 2013-01-18 | cif/ Adding structures of 2105303, 2105304, 2105305, 2105306, 2105307, 2105308 via cif-deposit CGI script. |
2105308.cif |
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