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Information card for entry 2008443
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| Coordinates | 2008443.cif |
|---|---|
| Structure factors | 2008443.hkl |
| Original IUCr paper | HTML |
| Formula | C33 H36 O6 |
|---|---|
| Calculated formula | C33 H36 O6 |
| SMILES | O=C(OCc1ccccc1)C1(CC(CC(C1)(C)C(=O)OCc1ccccc1)(C)C(=O)OCc1ccccc1)C |
| Title of publication | Imide and tribenzyl ester derivatives of Kemp's triacid |
| Authors of publication | Thuéry, Pierre; Nierlich, Martine; Wang, Zhen-He; Hirose, Takuji |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 808 - 811 |
| a | 14.5445 ± 0.0005 Å |
| b | 9.668 ± 0.0002 Å |
| c | 19.8101 ± 0.0007 Å |
| α | 90° |
| β | 90.186 ± 0.001° |
| γ | 90° |
| Cell volume | 2785.61 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections | 0.115 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Goodness-of-fit parameter for all reflections | 1.032 |
| Goodness-of-fit parameter for significantly intense reflections | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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