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Information card for entry 4504928
Preview
| Coordinates | 4504928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H43 N4 O9 |
|---|---|
| Calculated formula | C40 H43 N4 O9 |
| Title of publication | The Quest for Chain-Link Hydrogen-Bonded Capsules: Self-Assembly of C-Methyl Calix[4]resorcinarene with 5,5‘-Bipyrimidine |
| Authors of publication | Barnes, Charles L.; Bosch, Eric |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1049 |
| a | 10.2272 ± 0.0008 Å |
| b | 10.543 ± 0.0008 Å |
| c | 17.2047 ± 0.0014 Å |
| α | 92.397 ± 0.001° |
| β | 91.766 ± 0.001° |
| γ | 110.519 ± 0.001° |
| Cell volume | 1733.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504928.cif |
| 179584 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49. |
4504928.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504928.cif |
| 50052 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504926, 4504927, 4504928 via cif-deposit CGI script. |
4504928.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.