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Information card for entry 7205655
Preview
| Coordinates | 7205655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H16 N4 O12 |
|---|---|
| Calculated formula | C32 H16 N4 O12 |
| SMILES | o1c2cc3ccccc3cc2oc2c(N(=O)=O)cc(N(=O)=O)c(c2)oc2cc3ccccc3cc2oc2c(cc(N(=O)=O)c1c2)N(=O)=O |
| Title of publication | Solid-state structural studies of oxacalix[2]arene[2]naphthalene as a molecular tweezer |
| Authors of publication | Kleyn, Anneli; Jacobs, Tia; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3175 |
| a | 10.8413 ± 0.0004 Å |
| b | 10.7317 ± 0.0003 Å |
| c | 12.404 ± 0.0004 Å |
| α | 90° |
| β | 112.033 ± 0.004° |
| γ | 90° |
| Cell volume | 1337.75 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205655.cif |
| 180387 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205655.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205655.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205655.cif |
| 20981 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205655, 7205656, 7205657, 7205658, 7205659 via cif-deposit CGI script. |
7205655.cif |
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Users of the data should acknowledge the original authors of the
structural data.