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Information card for entry 1504771
Preview
| Coordinates | 1504771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,6-di-(tert-butyl)-9-{4-(octatetraynyl)phenyl}carbazole |
|---|---|
| Formula | C34 H29 N |
| Calculated formula | C34 H29 N |
| SMILES | n1(c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C#CC#CC#CC#C |
| Title of publication | Synthesis and crystal structures of isolable terminal aryl hexatriyne and octatetrayne derivatives: Ar-(C triple bond C)nH (n = 3, 4). |
| Authors of publication | Wang, Changsheng; Batsanov, Andrei S.; West, Kara; Bryce, Martin R. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 14 |
| Pages of publication | 3069 - 3072 |
| a | 21.065 ± 0.003 Å |
| b | 5.6665 ± 0.0008 Å |
| c | 22.09 ± 0.004 Å |
| α | 90° |
| β | 98.48 ± 0.05° |
| γ | 90° |
| Cell volume | 2607.9 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1624 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504771.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504771.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504771.cif |
| 42351 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504770, 1504771, 1504772 via cif-deposit CGI script. |
1504771.cif |
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