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Information card for entry 2108088
Preview
| Coordinates | 2108088.cif |
|---|---|
| Structure factors | 2108088.hkl |
| Original paper (by DOI) | HTML |
| Formula | C54 H32 F4 I2 N4 |
|---|---|
| Calculated formula | C54 H32 F4 I2 N4 |
| SMILES | c1(c(F)c(c(c(c1F)F)I)F)I.c1ccccc1c1ccnc2c1ccc1c2nccc1c1ccccc1.c1ccccc1c1ccnc2c1ccc1c2nccc1c1ccccc1 |
| Title of publication | Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor |
| Authors of publication | Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 247 - 254 |
| a | 7.367 ± 0.005 Å |
| b | 11.435 ± 0.008 Å |
| c | 25.882 ± 0.016 Å |
| α | 90° |
| β | 93.609 ± 0.011° |
| γ | 90° |
| Cell volume | 2176 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2108088.cif 2108088.hkl |
| 199050 | 2017-07-25 | cif/ hkl/ Adding structures of 2108087, 2108088, 2108089 via cif-deposit CGI script. |
2108088.cif 2108088.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.