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Information card for entry 2233758
Preview
| Coordinates | 2233758.cif |
|---|---|
| Structure factors | 2233758.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>^2^-(7-Bromo-9-butyl-9<i>H</i>-carbazol-2-yl)-9,9-diethyl- <i>N</i>^2^,<i>N</i>^7^,<i>N</i>^7^-triphenyl-9<i>H</i>-fluorene-2,7-diamine |
|---|---|
| Formula | C51 H46 Br N3 |
| Calculated formula | C51 H46 Br N3 |
| SMILES | CCCCn1c2cc(ccc2c2c1cc(Br)cc2)N(c1ccc2c(c1)C(CC)(CC)c1c2ccc(c1)N(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | <i>N</i>^2^-(7-Bromo-9-butyl-9<i>H</i>-carbazol-2-yl)-9,9-diethyl-<i>N</i>^2^,<i>N</i>^7^,<i>N</i>^7^-triphenyl-9<i>H</i>-fluorene-2,7-diamine |
| Authors of publication | Baheti, Abhishek; 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 | o860 - o861 |
| a | 8.6585 ± 0.0002 Å |
| b | 10.6744 ± 0.0002 Å |
| c | 43.6607 ± 0.0006 Å |
| α | 90° |
| β | 92.114 ± 0.002° |
| γ | 90° |
| Cell volume | 4032.56 ± 0.13 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233758.cif 2233758.hkl |
| 181259 | 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 2/23/37. |
2233758.cif 2233758.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. |
2233758.cif 2233758.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233758.cif 2233758.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. | 2233758.cif 2233758.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233758.cif 2233758.hkl |
| 51005 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233758 via cif-deposit CGI script. |
2233758.cif |
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