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Information card for entry 7242237
Preview
| Coordinates | 7242237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Di-tert-butyl 3,6-bis(4-((tert-butoxycarbonyl)oxy)phenyl)-1,4-dioxopyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate |
|---|---|
| Formula | C38 H44 N2 O12 |
| Calculated formula | C38 H44 N2 O12 |
| Title of publication | Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives |
| Authors of publication | Humphreys, Joshua; Pop, Flavia; Hume, Paul A.; Murphy, Alanna S.; Lewis, William; Davies, E. Stephen; Argent, Stephen P.; Amabilino, David B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 8 |
| Pages of publication | 1796 - 1814 |
| a | 16.4073 ± 0.0009 Å |
| b | 10.3312 ± 0.0004 Å |
| c | 21.7327 ± 0.001 Å |
| α | 90° |
| β | 91.113 ± 0.005° |
| γ | 90° |
| Cell volume | 3683.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262555 (current) | 2021-03-05 | cif/ Updating files of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 Original log message: Adding full bibliography for 7242233--7242239.cif. |
7242237.cif |
| 261784 | 2021-02-05 | cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script. |
7242237.cif |
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Users of the data should acknowledge the original authors of the
structural data.