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Information card for entry 2236925
Preview
| Coordinates | 2236925.cif |
|---|---|
| Structure factors | 2236925.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 31-Benzyloxy-5,11,17,23,29-penta-<i>tert</i>-butylcalix[5]arene- 32,33,34,35-tetraol |
|---|---|
| Formula | C62 H76 O5 |
| Calculated formula | C62 H76 O5 |
| SMILES | Oc1c2Cc3cc(cc(c3OCc3ccccc3)Cc3cc(cc(c3O)Cc3c(c(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)cc(c3)C(C)(C)C)O)C(C)(C)C)C(C)(C)C |
| Title of publication | 31-Benzyloxy-5,11,17,23,29-penta-<i>tert</i>-butylcalix[5]arene-32,33,34,35-tetraol |
| Authors of publication | Gargiulli, Claudia; Gattuso, Giuseppe; Notti, Anna; Nicoló, Francesco; Pappalardo, Andrea |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3423 |
| a | 14.1467 ± 0.0008 Å |
| b | 14.3235 ± 0.0009 Å |
| c | 15.2179 ± 0.0009 Å |
| α | 70.653 ± 0.003° |
| β | 78.776 ± 0.003° |
| γ | 71.573 ± 0.003° |
| Cell volume | 2746.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1117 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236925.cif 2236925.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236925.cif 2236925.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236925.cif 2236925.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236925.cif 2236925.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236925.cif 2236925.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236925.cif 2236925.hkl |
| 71188 | 2013-01-18 | cif/ Adding structures of 2236925 via cif-deposit CGI script. |
2236925.cif |
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Users of the data should acknowledge the original authors of the
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