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Information card for entry 1570392
Preview
| Coordinates | 1570392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dibromomethyl)triphenylphosphonium bromide nitromethane solvate |
|---|---|
| Formula | C20 H19 Br3 N O2 P |
| Calculated formula | C20 H19 Br3 N O2 P |
| SMILES | [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)C(Br)Br.[Br-].CN(=O)=O |
| Title of publication | Supramolecular "baking powder": a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds. |
| Authors of publication | Marrett, Joseph M.; Titi, Hatem M.; Teoh, Yong; Friščić, Tomislav |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 298 - 306 |
| a | 32.27 ± 0.002 Å |
| b | 32.27 ± 0.002 Å |
| c | 11.323 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10211.5 ± 1.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289397 (current) | 2024-02-04 | cif/ Updating files of 1570391, 1570392, 1570393, 1570394, 1570395, 1570396, 1570397, 1570398, 1570399, 1570400, 1570401, 1570402, 1570403, 1570404, 1570405, 1570406, 1570407, 1570408 Original log message: Adding full bibliography for 1570391--1570408.cif. |
1570392.cif |
| 287846 | 2023-11-29 | cif/ Adding structures of 1570391, 1570392, 1570393, 1570394, 1570395, 1570396, 1570397, 1570398, 1570399, 1570400, 1570401, 1570402, 1570403, 1570404, 1570405, 1570406, 1570407, 1570408 via cif-deposit CGI script. |
1570392.cif |
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