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Information card for entry 7226989
Preview
| Coordinates | 7226989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H24 N2 O6 S2 |
|---|---|
| Calculated formula | C24 H24 N2 O6 S2 |
| Title of publication | Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption |
| Authors of publication | Pop, Flavia; Lewis, William; Amabilino, David B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 46 |
| Pages of publication | 8933 |
| a | 5.8589 ± 0.0003 Å |
| b | 20.01 ± 0.0012 Å |
| c | 10.2562 ± 0.0005 Å |
| α | 90° |
| β | 100.97 ± 0.005° |
| γ | 90° |
| Cell volume | 1180.43 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190070 (current) | 2017-01-09 | cif/ Updating files of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 Original log message: Adding full bibliography for 7226989--7226997.cif. |
7226989.cif |
| 187801 | 2016-11-04 | cif/ Adding structures of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 via cif-deposit CGI script. |
7226989.cif |
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Users of the data should acknowledge the original authors of the
structural data.