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Information card for entry 7040819
Preview
| Coordinates | 7040819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H17 B2 F20 P |
|---|---|
| Calculated formula | C36 H17 B2 F20 P |
| SMILES | [B]1(CCC[P]1(CCCB(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Intramolecular Lewis pairs with two acid sites - reactivity differences between P- and N-based systems. |
| Authors of publication | Körte, Leif A; Blomeyer, Sebastian; Heidemeyer, Shari; Nissen, Jan Hendrick; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 43 |
| Pages of publication | 17319 - 17328 |
| a | 9.4739 ± 0.0004 Å |
| b | 11.1509 ± 0.0005 Å |
| c | 17.537 ± 0.0011 Å |
| α | 100.459 ± 0.005° |
| β | 101.468 ± 0.005° |
| γ | 103.921 ± 0.004° |
| Cell volume | 1710.34 ± 0.17 Å3 |
| Cell temperature | 99.98 ± 0.1 K |
| Ambient diffraction temperature | 99.98 ± 0.1 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7040819.cif |
| 188195 | 2016-11-08 | cif/ Updating files of 7040818, 7040819, 7040820 Original log message: Adding full bibliography for 7040818--7040820.cif. |
7040819.cif |
| 186921 | 2016-10-05 | cif/ Adding structures of 7040818, 7040819, 7040820 via cif-deposit CGI script. |
7040819.cif |
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