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Information card for entry 7040820
Preview
| Coordinates | 7040820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H21 B2 F20 P |
|---|---|
| Calculated formula | C34 H21 B2 F20 P |
| SMILES | [P]1(CCC[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(CCCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C |
| 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 | 11.41974 ± 0.00006 Å |
| b | 16.58989 ± 0.00009 Å |
| c | 18.01391 ± 0.00013 Å |
| α | 90° |
| β | 91.6247 ± 0.0006° |
| γ | 90° |
| Cell volume | 3411.4 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7040820.cif |
| 188195 | 2016-11-08 | cif/ Updating files of 7040818, 7040819, 7040820 Original log message: Adding full bibliography for 7040818--7040820.cif. |
7040820.cif |
| 186921 | 2016-10-05 | cif/ Adding structures of 7040818, 7040819, 7040820 via cif-deposit CGI script. |
7040820.cif |
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