Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052819
Preview
| Coordinates | 7052819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H46 N2 O10 |
|---|---|
| Calculated formula | C52 H46 N2 O10 |
| SMILES | c1(c2cccc1Cc1c(c(ccc1)Cc1cccc(c1OCCOCCN1C(=O)c3ccccc3C1=O)Cc1c(c(ccc1)C2)O)O)OCCOCCN1C(=O)c2ccccc2C1=O |
| Title of publication | Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition |
| Authors of publication | McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 1 |
| Pages of publication | 102 |
| a | 12.5858 ± 0.0002 Å |
| b | 20.2654 ± 0.0002 Å |
| c | 17.1345 ± 0.0002 Å |
| α | 90° |
| β | 99.8495 ± 0.0005° |
| γ | 90° |
| Cell volume | 4305.85 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections included in the refinement | 0.0393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052819.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052819.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052819.cif |
| 33516 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052817, 7052818, 7052819, 7052820 via cif-deposit CGI script. |
7052819.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.