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Information card for entry 8102129
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| Coordinates | 8102129.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix[4]arene |
|---|---|
| Formula | C72 H80 O4 |
| Calculated formula | C72 H80 O4 |
| SMILES | C1c2cc(cc(c2OCc2ccccc2)Cc2cc(cc(c2OCc2ccccc2)Cc2cc(cc(c2OCc2ccccc2)Cc2cc(cc1c2OCc1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Crystal structure of 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix [4]arene, C~72~H~80~O~4~ |
| Authors of publication | Gruber, Tobias; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 222 - 224 |
| a | 10.3709 ± 0.0003 Å |
| b | 23.2467 ± 0.0006 Å |
| c | 25.1444 ± 0.0007 Å |
| α | 90° |
| β | 92.66 ± 0.001° |
| γ | 90° |
| Cell volume | 6055.5 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1235 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102129.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102129.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102129.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102129.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102129.cif |
| 12868 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102129 via cif-deposit CGI script. |
8102129.cif |
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Users of the data should acknowledge the original authors of the
structural data.