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Information card for entry 1557779
Preview
| Coordinates | 1557779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7,23-dibenzy1-3,11,19,27-tetraoxo- 1,4,7,10,13,17,20,23,26,29-decaazatricyclo[27.3.2.213'17]hexatriacontane |
|---|---|
| Formula | C40 H62 N10 O4 |
| Calculated formula | C40 H62 N10 O4 |
| SMILES | C1CCN2CCN1CC(=O)NCCN(CCNC(=O)CN1CCCN(CC(=O)NCCN(CCNC(=O)C2)Cc2ccccc2)CC1)Cc1ccccc1 |
| Title of publication | Synthesis and Crystal Structure of a Macrotricyclic Chelating Agent |
| Authors of publication | Aasen, Arne Jorgen; Groth, Per; Carvalho, Joan F.; Varadarajan, John; Klaveness, Jo |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1995 |
| Journal volume | 49 |
| Pages of publication | 133 - 137 |
| a | 8.352 ± 0.002 Å |
| b | 10.195 ± 0.002 Å |
| c | 12.064 ± 0.003 Å |
| α | 94.44 ± 0.02° |
| β | 100.84 ± 0.02° |
| γ | 94.26 ± 0.02° |
| Cell volume | 1001.7 ± 0.4 Å3 |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0472 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250667 (current) | 2020-04-10 | cif/ Adding structures of 1557779 via cif-deposit CGI script. |
1557779.cif |
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Users of the data should acknowledge the original authors of the
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