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CIF Information Card
Information card for 1100269
1100268 << 1100269 >> 1100270Preview
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Coordinates |
1100269.cif |
Structure parameters
| Chemical name | 1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triaz in-2,4,6-trione hemihydrate |
| Formula | - C54 H82 N9 O6.5 - |
| Calculated formula | - C54 H81 N9 O6.5 - |
| Authors of publication | R.W.Hoffmann; F.Hettche; K.Harms |
| Journal of publication | Chem.Commun. |
| Year of publication | 2002 |
| Pages of publication | 782 |
| a | 9.3553 ± 0.0008 Å |
| b | 15.9882 ± 0.0015 Å |
| c | 19.585 ± 0.002 Å |
| α | 103.119 ± 0.012° |
| β | 90.298 ± 0.012° |
| γ | 102.334 ± 0.01° |
| Cell volume | 2782.67 Å3 |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 1 |
| Residual factor for observed reflections | 5.75 |
| Weighted residual factors for the observed reflections | 5.75 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |