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Information card for entry 1540373
Preview
| Coordinates | 1540373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C135 H42 Cl3 O2 |
|---|---|
| Calculated formula | C126 H36 O2 |
| SMILES | O(c1c2cc3[C@@H]4c5c(cc6c7c8c9c%10c%11c8c(cc7)ccc%11ccc%10ccc9c6c5)[C@@H](C4)c3cc2c(OC)c2c1[C@@H]1C[C@H]2c2c1cc1c(c2)c2c3c4c5c6c3c(ccc6ccc5ccc14)cc2)C.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c%10c2c9c2c3c8c3c4c7c4c7c3c2c%10c7c(c61)c%11c54 |
| Title of publication | Bis-corannulene Receptors for Fullerenes Based on Klärner's Tethers: Reaching the Affinity Limits. |
| Authors of publication | Abeyratne Kuragama, Peumie L.; Fronczek, Frank R.; Sygula, Andrzej |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 21 |
| Pages of publication | 5292 - 5295 |
| a | 20.4242 ± 0.0004 Å |
| b | 25.5132 ± 0.0004 Å |
| c | 32.3262 ± 0.0007 Å |
| α | 90° |
| β | 105.672 ± 0.001° |
| γ | 90° |
| Cell volume | 16218.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1540373.cif |
| 170827 | 2015-12-06 | cif/ Updating files of 1540373 Original log message: Adding full bibliography for 1540373.cif. |
1540373.cif |
| 169649 | 2015-10-22 | cif/ Adding structures of 1540373 via cif-deposit CGI script. |
1540373.cif |
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