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Information card for entry 1549511
Preview
| Coordinates | 1549511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H30 |
|---|---|
| Calculated formula | C40 H30 |
| SMILES | c12c3cc(c4c(cccc4)CCc4cc5c1cc(c1ccccc1c1cc(CCc5cc4)ccc1)cc2)ccc3 |
| Title of publication | Molecular dynamic staircases: all-carbon axial chiral "Geländer" structures. |
| Authors of publication | Mannancherry, Rajesh; Rickhaus, Michel; Häussinger, Daniel; Prescimone, Alessandro; Mayor, Marcel |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 26 |
| Pages of publication | 5758 - 5766 |
| a | 8.5388 ± 0.0005 Å |
| b | 14.2697 ± 0.0008 Å |
| c | 22.0284 ± 0.0014 Å |
| α | 90° |
| β | 94.249 ± 0.003° |
| γ | 90° |
| Cell volume | 2676.7 ± 0.3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 2 |
| 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for all reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9378 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1549511.cif |
| 228713 | 2019-11-17 | cif/ Updating files of 1549510, 1549511 Original log message: Adding full bibliography for 1549510--1549511.cif. |
1549511.cif |
| 208115 | 2018-06-05 | cif/ Adding structures of 1549510, 1549511 via cif-deposit CGI script. |
1549511.cif |
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Users of the data should acknowledge the original authors of the
structural data.