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Information card for entry 2233872
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| Coordinates | 2233872.cif |
|---|---|
| Structure factors | 2233872.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-(9,9-Dipropyl-9<i>H</i>-fluoren-2-yl)-7-(piperidin-1-yl)- 2,1,3-benzothiadiazol-4-amine |
|---|---|
| Formula | C30 H34 N4 S |
| Calculated formula | C30 H34 N4 S |
| SMILES | s1nc2c(N3CCCCC3)ccc(Nc3ccc4c5ccccc5C(c4c3)(CCC)CCC)c2n1 |
| Title of publication | <i>N</i>-(9,9-Dipropyl-9<i>H</i>-fluoren-2-yl)-7-(piperidin-1-yl)-2,1,3-benzothiadiazol-4-amine |
| Authors of publication | Bolisetty, M. N. K. Prasad; Thomas, K. R. Justin; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o911 - o912 |
| a | 9.6111 ± 0.0001 Å |
| b | 21.9632 ± 0.0002 Å |
| c | 12.6954 ± 0.0001 Å |
| α | 90° |
| β | 103.936 ± 0.001° |
| γ | 90° |
| Cell volume | 2601 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2233872.cif 2233872.hkl |
| 201979 | 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. |
2233872.cif 2233872.hkl |
| 181260 | 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 2/23/38. |
2233872.cif 2233872.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. |
2233872.cif 2233872.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233872.cif 2233872.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. | 2233872.cif 2233872.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233872.cif 2233872.hkl |
| 51124 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233872 via cif-deposit CGI script. |
2233872.cif |
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Users of the data should acknowledge the original authors of the
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