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Information card for entry 7205418
Preview
| Coordinates | 7205418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H34 Cl N O7 |
|---|---|
| Calculated formula | C27 H34 Cl N O7 |
| SMILES | Cl(=O)(=O)(=O)[O-].[NH+](CCOc1cc(ccc1)C)(CCOc1cc(C)ccc1)CCOc1cc(ccc1)C |
| Title of publication | Anion specificity induced conformational changes in cresol-based tripodal podands controlled by weak interactions: structural and Hirshfeld surface analysis |
| Authors of publication | Dey, Sandeep Kumar; Pramanik, Avijit; Das, Gopal |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1664 |
| a | 13.5714 ± 0.0002 Å |
| b | 14.9166 ± 0.0002 Å |
| c | 15.3649 ± 0.0003 Å |
| α | 93.257 ± 0.0011° |
| β | 96.049 ± 0.001° |
| γ | 116.25 ± 0.0011° |
| Cell volume | 2755.44 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180385 (current) | 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 7/20/54. |
7205418.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205418.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205418.cif |
| 14672 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205415, 7205416, 7205417, 7205418, 7205419, 7205420, 7205421, 7205422 via cif-deposit CGI script. |
7205418.cif |
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Users of the data should acknowledge the original authors of the
structural data.