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Information card for entry 1529479
Preview
| Coordinates | 1529479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [3.(TBA.Br)2]n |
|---|---|
| Formula | C54 H88 Br2 N2 O6 |
| Calculated formula | C54 H88 Br2 N2 O6 |
| SMILES | c1(c(cc2c(c1)C1(c3c(cc(c(c3)O)O)C2(C2=CC(=O)C(=O)C=C12)C)C)O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-].[Br-] |
| Title of publication | Anion-templated hexagonal nanotubes |
| Authors of publication | White, Nicholas G.; MacLachlan, Mark J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6245 |
| a | 39.896 ± 0.004 Å |
| b | 39.896 ± 0.004 Å |
| c | 18.0796 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 24922 ± 4 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections | 0.1415 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9515 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529479.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529479.cif |
| 170995 | 2015-12-09 | cif/ Updating files of 1529476, 1529477, 1529478, 1529479 Original log message: Adding full bibliography for 1529476--1529479.cif. |
1529479.cif |
| 153748 | 2015-08-28 | cif/ Adding structures of 1529476, 1529477, 1529478, 1529479 via cif-deposit CGI script. |
1529479.cif |
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