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Information card for entry 7204768
Preview
| Coordinates | 7204768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H30 O3 |
|---|---|
| Calculated formula | C16 H30 O3 |
| Title of publication | Co-crystalline hydrogen bonded solids based on the alcohol?carboxylic acid?alcohol supramolecular motif |
| Authors of publication | Alshahateet, Solhe F.; Nakano, Kazunori; Bishop, Roger; Craig, Donald C.; Harris, Kenneth D. M.; Scudder, Marcia L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 5 |
| a | 6.89 ± 0.003 Å |
| b | 13.261 ± 0.002 Å |
| c | 18.879 ± 0.007 Å |
| α | 90° |
| β | 102.58 ± 0.02° |
| γ | 90° |
| Cell volume | 1683.5 ± 1 Å3 |
| Cell temperature | 294 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.82 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7204768.cif |
| 180378 | 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 7/20/47. |
7204768.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204768.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204768.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/. |
7204768.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.