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Information card for entry 7206965
Preview
| Coordinates | 7206965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23.5 O10.5 |
|---|---|
| Calculated formula | C19 H23.5 O10.5 |
| 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 | 11.3769 ± 0.0005 Å |
| b | 8.3198 ± 0.0004 Å |
| c | 21.4511 ± 0.001 Å |
| α | 90° |
| β | 98.021 ± 0.003° |
| γ | 90° |
| Cell volume | 2010.56 ± 0.16 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 | 0.083 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7206965.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7206965.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206965.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206965.cif |
| 32450 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206965, 7206966, 7206967 via cif-deposit CGI script. |
7206965.cif |
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Users of the data should acknowledge the original authors of the
structural data.