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Information card for entry 4022521
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Coordinates | 4022521.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | pyrrogallolarene |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4022521.html
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