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Information card for entry 4082083
Preview
| Coordinates | 4082083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H14 B Cl F15 P |
|---|---|
| Calculated formula | C32 H14 B Cl F15 P |
| SMILES | [P+](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(CCl)(c1ccccc1)c1ccccc1 |
| Title of publication | Reactions of (Diphenylphosphinomethyl)zirconocene Chloride with B(C6F5)3: Competition between P/B and P/Zr+Frustrated Lewis Pair Reactions |
| Authors of publication | Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7306 |
| a | 11.928 ± 0.0002 Å |
| b | 12.0262 ± 0.0002 Å |
| c | 12.4657 ± 0.0003 Å |
| α | 96.216 ± 0.001° |
| β | 107.999 ± 0.001° |
| γ | 114.804 ± 0.001° |
| Cell volume | 1484.01 ± 0.05 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082083.cif |
| 178709 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20. |
4082083.cif |
| 92159 | 2014-01-12 | cif/ Adding structures of 4082082, 4082083, 4082084, 4082085, 4082086 via cif-deposit CGI script. |
4082083.cif |
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Users of the data should acknowledge the original authors of the
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