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Information card for entry 2243678
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| Coordinates | 2243678.cif |
|---|---|
| Structure factors | 2243678.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(tetraphenylphosphonium) bis(9,9-difluoro-10-oxa-9-boraphenanthren-9-ide) acetonitrile trisolvate |
|---|---|
| Chemical name | Bis(tetraphenylphosphonium) 6,6-difluoro-6<i>H</i>-dibenzo[<i>c</i>,<i>e</i>][1,2]oxaborinin-6-ide acetonitrile trisolvate |
| Formula | C78 H65 B2 F4 N3 O2 P2 |
| Calculated formula | C78 H65 B2 F4 N3 O2 P2 |
| Title of publication | Two salts of the 6,6-difluoro-6<i>H</i>-dibenzo[<i>c</i>,<i>e</i>][1,2]oxaborinin-6-ide anion with different cations |
| Authors of publication | Budanow, Alexandra; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1837 - 1840 |
| a | 10.3527 ± 0.0004 Å |
| b | 13.5958 ± 0.0005 Å |
| c | 23.4352 ± 0.0009 Å |
| α | 86.218 ± 0.003° |
| β | 78.916 ± 0.003° |
| γ | 87.104 ± 0.003° |
| Cell volume | 3227.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243678.cif 2243678.hkl |
| 259160 | 2020-11-18 | cif/ hkl/ Adding structures of 2243677, 2243678 via cif-deposit CGI script. |
2243678.cif 2243678.hkl |
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Users of the data should acknowledge the original authors of the
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