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Information card for entry 7204801
Preview
| Coordinates | 7204801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C78 H80 O4 |
|---|---|
| Calculated formula | C78 H80 O4 |
| SMILES | Oc1c2cc(C(C)(C)c3ccccc3)cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)C(C)(C)c2ccccc2)cc(c3)C(C)(C)c2ccccc2)cc(c1)C(C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | A more benign approach to the synthesis of calixarenes |
| Authors of publication | Makha, Mohamed; Raston, Colin L.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Green Chemistry |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 158 |
| a | 27.15 ± 0.02 Å |
| b | 14.785 ± 0.012 Å |
| c | 31.326 ± 0.017 Å |
| α | 90° |
| β | 91.02 ± 0.05° |
| γ | 90° |
| Cell volume | 12573 ± 15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.144 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections | 1.34 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204801.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7204801.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204801.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204801.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204801.cif |
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Users of the data should acknowledge the original authors of the
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