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Information card for entry 4022521
Preview
| Coordinates | 4022521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pyrrogallolarene |
|---|---|
| Formula | C80 H136 O11 |
| Calculated formula | C80 H136 O16 |
| SMILES | Oc1c2C(CCCCCCCCCCC)c3c(O)c(O)c(O)c(C(c4c(O)c(O)c(O)c(C(c5c(O)c(O)c(O)c(C(c(c(O)c1O)c2)CCCCCCCCCCC)c5)CCCCCCCCCCC)c4)CCCCCCCCCCC)c3.OCC.OCC.OCC.OCC |
| Title of publication | Solvent-Stabilized Molecular Capsules |
| Authors of publication | Alexander Shivanyuk; Jan C. Friese; Steve Döring; Julius Rebek, Jr. |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 6489 - 6496 |
| a | 11.157 ± 0.003 Å |
| b | 16.173 ± 0.004 Å |
| c | 23.393 ± 0.007 Å |
| α | 108.866 ± 0.016° |
| β | 91.142 ± 0.012° |
| γ | 96.117 ± 0.014° |
| Cell volume | 3964.9 ± 1.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178404 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25. |
4022521.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022521.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022521.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022521.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022521.cif |
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Users of the data should acknowledge the original authors of the
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