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Information card for entry 1559294
Preview
| Coordinates | 1559294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H32 F12 N4 P2 |
|---|---|
| Calculated formula | C44 H32 F12 N4 P2 |
| SMILES | c1(ccccc1)[n+]1c(c2ccc(c3n(c4c(cccc4)[n+]3c3ccccc3)c3ccccc3)cc2)n(c2c1cccc2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Phenylene-bridged bis(benzimidazolium) (BBIm2+): a dicationic organic photoredox catalyst |
| Authors of publication | Kodama, Takuya; Kubo, Maiko; Shinji, Wataru; Ohkubo, Kei; Tobisu, Mamoru |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 17.9121 ± 0.0006 Å |
| b | 22.9333 ± 0.0008 Å |
| c | 22.1479 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9098 ± 0.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.1396 |
| Residual factor for significantly intense reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.246 |
| Weighted residual factors for all reflections included in the refinement | 0.2714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0321 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258241 (current) | 2020-10-08 | cif/ Adding structures of 1559294 via cif-deposit CGI script. |
1559294.cif |
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