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Information card for entry 4108211
Preview
Coordinates | 4108211.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H48 N6 O21 S3 |
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Calculated formula | C36 H30 N6 O18 |
SMILES | O=N(=O)c1cc(C(=O)OCc2c(c(c(c(c2CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)cc(N(=O)=O)c1 |
Title of publication | Solution Phase Measurement of Both Weak σ and C-H...X-Hydrogen Bonding Interactions in Synthetic Anion Receptors |
Authors of publication | Orion B. Berryman; Aaron C. Sather; Benjamin P. Hay; Jeffrey S. Meisner; Darren W. Johnson |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 10895 - 10897 |
a | 28.272 ± 0.012 Å |
b | 5.075 ± 0.002 Å |
c | 37.126 ± 0.015 Å |
α | 90° |
β | 110.669 ± 0.007° |
γ | 90° |
Cell volume | 4984 ± 4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1736 |
Residual factor for significantly intense reflections | 0.0857 |
Weighted residual factors for significantly intense reflections | 0.2289 |
Weighted residual factors for all reflections included in the refinement | 0.2637 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
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/4108211.html
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Users of the data should acknowledge the original authors of the
structural data.