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Information card for entry 2242855
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| Coordinates | 2242855.cif |
|---|---|
| Structure factors | 2242855.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6,8-Tetrakis(3,5-di-<i>tert</i>-butylphenoxy)pyrimido[5,4-<i>d</i>]pyrimidine |
|---|---|
| Formula | C62 H84 N4 O4 |
| Calculated formula | C62 H84 N4 O4 |
| Title of publication | Synthesis and crystal structure of 2,4,6,8-tetrakis(3,5-di-<i>tert</i>-butylphenoxy)pyrimido[5,4-<i>d</i>]pyrimidine: expansion of the Piedfort concept |
| Authors of publication | Gall, James H.; MacNicol, David D.; MacSween, Ross; Frampton, Christopher S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 383 - 387 |
| a | 18.48641 ± 0.00017 Å |
| b | 15.8431 ± 0.00014 Å |
| c | 39.4611 ± 0.0004 Å |
| α | 90° |
| β | 93.0666 ± 0.0008° |
| γ | 90° |
| Cell volume | 11540.9 ± 0.19 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213808 (current) | 2019-02-23 | cif/ hkl/ Adding structures of 2242855 via cif-deposit CGI script. |
2242855.cif 2242855.hkl |
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Users of the data should acknowledge the original authors of the
structural data.