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Information card for entry 1557903
Preview
| Coordinates | 1557903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H35 F9 N2 O |
|---|---|
| Calculated formula | C43 H35 F9 N2 O |
| Title of publication | Programmable synthesis of multiply arylated cubanes through C–H metalation and arylation |
| Authors of publication | Okude, Ryo; Mori, Genki; Yagi, Akiko; Itami, Kenichiro |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 7672 - 7675 |
| a | 9.7571 ± 0.0001 Å |
| b | 10.1037 ± 0.0001 Å |
| c | 19.23 ± 0.0003 Å |
| α | 86.6 ± 0.001° |
| β | 88.612 ± 0.001° |
| γ | 81.412 ± 0.001° |
| Cell volume | 1870.97 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557903.cif |
| 257279 | 2020-10-06 | cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif. |
1557903.cif |
| 254934 | 2020-08-06 | cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif. |
1557903.cif |
| 251163 | 2020-04-25 | cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script. |
1557903.cif |
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Users of the data should acknowledge the original authors of the
structural data.