Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151558
Preview
| Coordinates | 7151558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C51 H70 O5 |
|---|---|
| Calculated formula | C51 H70 O5 |
| SMILES | Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC)c(cc(c1)C(C)(C)C)C2.CC(=O)C |
| Title of publication | Factors influencing solvent adduct formation by calixarenes in the solid state. |
| Authors of publication | Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 387 - 396 |
| a | 12.439 ± 0.003 Å |
| b | 13.78 ± 0.003 Å |
| c | 14.061 ± 0.003 Å |
| α | 78.082 ± 0.004° |
| β | 88.428 ± 0.004° |
| γ | 76.002 ± 0.004° |
| Cell volume | 2287.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.142 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections | 1.224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.244 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151558.cif |
| 202017 | 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. |
7151558.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151558.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151558.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151558.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/. |
7151558.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.