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Information card for entry 7210011
Preview
| Coordinates | 7210011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | hexa-2,4-diyne-1,6-diyl bis(3-fluorophenylcarbonate) |
|---|---|
| Formula | C20 H12 F2 O6 |
| Calculated formula | C20 H12 F2 O6 |
| SMILES | O(C(=O)Oc1cccc(F)c1)CC#CC#CCOC(=O)Oc1cc(F)ccc1 |
| Title of publication | H/F isosteric substitution to attest different equi-energetic molecular conformations in crystals |
| Authors of publication | Dikundwar, Amol G.; Venkateswarlu, Ch.; Chandrakala, R. N.; Chandrasekaran, Srinivasan; Row, Tayur N. Guru |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 27 |
| Pages of publication | 5403 |
| a | 20.8305 ± 0.0012 Å |
| b | 3.9051 ± 0.0003 Å |
| c | 22.4954 ± 0.0012 Å |
| α | 90° |
| β | 110.433 ± 0.007° |
| γ | 90° |
| Cell volume | 1714.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210011.cif |
| 180431 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/00. |
7210011.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7210011.cif |
| 86901 | 2013-07-12 | cif/ Adding structures of 7210009, 7210010, 7210011, 7210012, 7210013 via cif-deposit CGI script. |
7210011.cif |
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