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Information card for entry 4034789
Preview
| Coordinates | 4034789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 F8 N2 O3 |
|---|---|
| Calculated formula | C30 H30 F8 N2 O3 |
| SMILES | Fc1c2CN(Cc3cc(ccc3)CN(Cc3c(F)c(F)c(COCCOCCOCc(c1F)c(F)c2F)c(F)c3F)C)C |
| Title of publication | [2]Catenanes Displaying Switchable Gin-Trap-Like Motion. |
| Authors of publication | Tsai, Chi-You; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Cheng, Richard P.; Chiu, Sheng-Hsien |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5619 - 5628 |
| a | 31.1008 ± 0.0007 Å |
| b | 15.905 ± 0.0006 Å |
| c | 22.8099 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11283.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034789.cif |
| 250444 | 2020-04-07 | cif/4 Fixing Z values and formulae |
4034789.cif |
| 226312 | 2019-11-11 | cif/ Adding structures of 4034789 via cif-deposit CGI script. |
4034789.cif |
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Users of the data should acknowledge the original authors of the
structural data.