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Information card for entry 1570373
Preview
| Coordinates | 1570373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C136 H90 Cl2 N4 O16 |
|---|---|
| Calculated formula | C136 H90 Cl2 N4 O16 |
| Title of publication | Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane. |
| Authors of publication | Weh, Manuel; Kroeger, Asja A.; Anhalt, Olga; Karton, Amir; Würthner, Frank |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 609 - 617 |
| a | 13.2705 ± 0.001 Å |
| b | 21.6957 ± 0.0016 Å |
| c | 22.113 ± 0.0017 Å |
| α | 111.223 ± 0.003° |
| β | 102.466 ± 0.003° |
| γ | 104.738 ± 0.003° |
| Cell volume | 5394.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289413 (current) | 2024-02-04 | cif/ Updating files of 1570373 Original log message: Adding full bibliography for 1570373.cif. |
1570373.cif |
| 287815 | 2023-11-28 | cif/ Adding structures of 1570373 via cif-deposit CGI script. |
1570373.cif |
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Users of the data should acknowledge the original authors of the
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