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Information card for entry 4501992
Preview
| Coordinates | 4501992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H54 N4 O23 S4 |
|---|---|
| Calculated formula | C48 H54 N4 O23 S4 |
| Title of publication | Structural Diversity in the Crystalline Complexes ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives |
| Authors of publication | Danylyuk, Oksana; Leśniewska, Barbara; Suwinska, Kinga; Matoussi, Nabila; Coleman, Anthony W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4542 |
| a | 9.8777 ± 0.0003 Å |
| b | 12.9265 ± 0.0004 Å |
| c | 20.7204 ± 0.0006 Å |
| α | 106.506 ± 0.001° |
| β | 99.693 ± 0.002° |
| γ | 93.004 ± 0.001° |
| Cell volume | 2486.32 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4501992.cif |
| 179550 | 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 4/50/19. |
4501992.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501992.cif |
| 36196 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501992, 4501993, 4501994, 4501995, 4501996, 4501997, 4501998, 4501999 via cif-deposit CGI script. |
4501992.cif |
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Users of the data should acknowledge the original authors of the
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