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Information card for entry 4110837
Preview
| Coordinates | 4110837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C101 H144 N20 O18 S5 |
|---|---|
| Calculated formula | C101 H144 N20 O18 S5 |
| Title of publication | Noncovalent Interactions within a Synthetic Receptor Can Reinforce Guest Binding |
| Authors of publication | Zaida Rodriguez-Docampo; Sofia I. Pascu; Stefan Kubik; Sijbren Otto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 11206 - 11210 |
| a | 12.9731 ± 0.001 Å |
| b | 16.0397 ± 0.001 Å |
| c | 26.426 ± 0.001 Å |
| α | 90° |
| β | 93.196 ± 0.01° |
| γ | 90° |
| Cell volume | 5490.3 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1431 |
| Residual factor for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections | 0.1534 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.6923 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201372 (current) | 2017-09-27 | cif/4/11/08/ Changing the '_atom_type_symbol' data item values in entry 4110837 to match those of the '_atom_site_type_symbol' data item. |
4110837.cif |
| 201371 | 2017-09-27 | cif/4/11/08/ Correcting the way attached hydrogen atoms are marked for atoms 'O500' and 'O501' in entry 4110837 by changing the number of attached hydrogens to '1' for each of the atoms. The atoms were previously marked as having '0.651' and '0.349' attached hydrogens respectively to reflect the partial occupancy of the atoms themselves. |
4110837.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110837.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110837.cif |
| 59689 | 2012-06-13 | cif/ Adding structures of 4110837 via cif-deposit CGI script. |
4110837.cif |
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Users of the data should acknowledge the original authors of the
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