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Information card for entry 1549510
Preview
| Coordinates | 1549510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H30 |
|---|---|
| Calculated formula | C40 H30 |
| SMILES | c12c3c4cc(c5ccccc5c5cc(CCc6cc4c(CCc4ccccc4c(c1)ccc2)cc6)ccc5)cc3 |
| 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 | 9.2297 ± 0.0004 Å |
| b | 10.6903 ± 0.0004 Å |
| c | 27.8883 ± 0.0012 Å |
| α | 90° |
| β | 91.6399 ± 0.0018° |
| γ | 90° |
| Cell volume | 2750.6 ± 0.2 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for all reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9187 |
| 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. |
1549510.cif |
| 228713 | 2019-11-17 | cif/ Updating files of 1549510, 1549511 Original log message: Adding full bibliography for 1549510--1549511.cif. |
1549510.cif |
| 208115 | 2018-06-05 | cif/ Adding structures of 1549510, 1549511 via cif-deposit CGI script. |
1549510.cif |
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Users of the data should acknowledge the original authors of the
structural data.