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Information card for entry 2105304
Preview
| Coordinates | 2105304.cif |
|---|---|
| Structure factors | 2105304.hkl |
| Original IUCr paper | HTML |
| Formula | C52 H34 N4 S3 |
|---|---|
| Calculated formula | C52 H34 N4 S3 |
| 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 | 8.8595 ± 0.0007 Å |
| b | 11.5099 ± 0.0009 Å |
| c | 21.2526 ± 0.0018 Å |
| α | 103.26 ± 0.007° |
| β | 99.338 ± 0.006° |
| γ | 101.444 ± 0.004° |
| Cell volume | 2017.8 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections included in the refinement | 0.044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.69 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180912 (current) | 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. |
2105304.cif 2105304.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105304.cif 2105304.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105304.cif 2105304.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. | 2105304.cif 2105304.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. |
2105304.cif 2105304.hkl |
| 71282 | 2013-01-18 | cif/ Adding structures of 2105303, 2105304, 2105305, 2105306, 2105307, 2105308 via cif-deposit CGI script. |
2105304.cif |
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Users of the data should acknowledge the original authors of the
structural data.