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Information card for entry 4069091
Preview
| Coordinates | 4069091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [1,8-Bis(diphenylphosphanyl)naphthalene]dihydroboron Hexafluorophosphate |
|---|---|
| Formula | C35 H30 B Cl2 F6 P3 |
| Calculated formula | C35 H30 B Cl2 F6 P3 |
| SMILES | [P+]1(c2cccc3cccc([P](c4ccccc4)(c4ccccc4)[BH2]1)c23)(c1ccccc1)c1ccccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Boronation of 1,8-Bis(diphenylphosphino)naphthalene: Formation of Cyclic Boronium Salts⊥ |
| Authors of publication | Owsianik, Krzysztof; Chauvin, Remi; Balińska, Agnieszka; Wieczorek, Michał; Cypryk, Marek; Mikołajczyk, Marian |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 4929 |
| a | 11.964 ± 0.003 Å |
| b | 12.191 ± 0.003 Å |
| c | 12.717 ± 0.003 Å |
| α | 70.72 ± 0.03° |
| β | 85.66 ± 0.03° |
| γ | 72.35 ± 0.03° |
| Cell volume | 1667.8 ± 0.8 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069091.cif |
| 178507 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/90. |
4069091.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069091.cif |
| 40124 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069091 via cif-deposit CGI script. |
4069091.cif |
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