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Information card for entry 7206700
Preview
| Coordinates | 7206700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 O2 |
|---|---|
| Calculated formula | C9 H10 O2 |
| SMILES | Oc1c(cc(cc1)C(=O)C)C |
| Title of publication | Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses |
| Authors of publication | Seth, Saikat Kumar; Sarkar, Debayan; Roy, Amalesh; Kar, Tanusree |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6728 |
| a | 7.73 ± 0.002 Å |
| b | 7.265 ± 0.001 Å |
| c | 15.295 ± 0.002 Å |
| α | 90° |
| β | 115.818 ± 0.008° |
| γ | 90° |
| Cell volume | 773.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
7206700.cif |
| 180398 | 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 7/20/67. |
7206700.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206700.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206700.cif |
| 29988 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206700, 7206701, 7206702, 7206703 via cif-deposit CGI script. |
7206700.cif |
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Users of the data should acknowledge the original authors of the
structural data.