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Information card for entry 7115742
Preview
Coordinates | 7115742.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H54 Al2 N6 O20 |
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Calculated formula | C40 H54 Al2 N6 O20 |
SMILES | c12ccccc1C=[N]1c3cc4c([N]5=Cc6c(cccc6)O[Al]65([N]4=Cc4ccccc4O6)([OH2])[OH2])cc3[N]3=Cc4ccccc4O[Al]13(O2)([OH2])[OH2].N(=O)(=O)[O-].OC.CO.OC.N(=O)(=O)[O-].OC.OC.CO |
Title of publication | Supramolecular control over recognition and efficient detection of picric acid |
Authors of publication | Virginie Bereau; Carine Duhayon; Jean-Pascal Sutter |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 12061 |
a | 9.3142 ± 0.0015 Å |
b | 11.313 ± 0.0017 Å |
c | 11.6842 ± 0.0019 Å |
α | 74.397 ± 0.007° |
β | 88.276 ± 0.007° |
γ | 70.465 ± 0.006° |
Cell volume | 1115.1 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1132 |
Residual factor for significantly intense reflections | 0.0643 |
Weighted residual factors for all reflections | 0.1191 |
Weighted residual factors for significantly intense reflections | 0.0652 |
Weighted residual factors for all reflections included in the refinement | 0.0652 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1292 |
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/7115742.html
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Users of the data should acknowledge the original authors of the
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