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Information card for entry 7206967
Preview
| Coordinates | 7206967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 O10 |
|---|---|
| Calculated formula | C16 H18 O10 |
| SMILES | OC1=C([C@@H]2[C@H]([C@@H]1C(=O)OC)C(=C(O)[C@H]2C(=O)OC)C(=O)OC)C(=O)OC.OC1=C([C@H]2[C@@H]([C@H]1C(=O)OC)C(=C(O)[C@@H]2C(=O)OC)C(=O)OC)C(=O)OC |
| Title of publication | Different crystal forms of a rich hydrogen bond acceptor compound resulting from alternative C–H⋯O and orthogonal CO⋯CO molecular interaction patterns |
| Authors of publication | Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 138 |
| a | 7.255 ± 0.0002 Å |
| b | 9.2807 ± 0.0003 Å |
| c | 13.0344 ± 0.0004 Å |
| α | 77.359 ± 0.001° |
| β | 78.816 ± 0.001° |
| γ | 88.811 ± 0.001° |
| Cell volume | 839.87 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7206967.cif |
| 180400 | 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 7/20/69. |
7206967.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206967.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206967.cif |
| 32450 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206965, 7206966, 7206967 via cif-deposit CGI script. |
7206967.cif |
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Users of the data should acknowledge the original authors of the
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