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Information card for entry 1549140
Preview
| Coordinates | 1549140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7,7'-((ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(2-phenylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) and pyrene |
|---|---|
| Formula | C65 H42 F6 N4 O11 |
| Calculated formula | C65 H42 F6 N4 O11 |
| SMILES | FC(F)(F)C(O)C(F)(F)F.O=C1N(c2ccccc2)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)CCOCCOCCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)c1ccccc1.c1cc2ccc3cccc4c3c2c(c1)cc4 |
| Title of publication | Elements of fractal geometry in the <sup>1</sup>H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set. |
| Authors of publication | Shaw, John S.; Vaiyapuri, Rajendran; Parker, Matthew P.; Murray, Claire A.; Lim, Kate J. C.; Pan, Cong; Knappert, Marcus; Cardin, Christine J.; Greenland, Barnaby W.; Grau-Crespo, Ricardo; Colquhoun, Howard M. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 17 |
| Pages of publication | 4052 - 4061 |
| a | 10.6269 ± 0.0003 Å |
| b | 14.921 ± 0.0005 Å |
| c | 17.4851 ± 0.0007 Å |
| α | 108.065 ± 0.003° |
| β | 102.085 ± 0.003° |
| γ | 91.766 ± 0.002° |
| Cell volume | 2563.72 ± 0.16 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections | 0.0999 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9721 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549140.cif |
| 228721 | 2019-11-17 | cif/ Updating files of 1549140 Original log message: Adding full bibliography for 1549140.cif. |
1549140.cif |
| 207135 | 2018-03-28 | cif/ Adding structures of 1549140 via cif-deposit CGI script. |
1549140.cif |
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