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Information card for entry 7205419
Preview
| Coordinates | 7205419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C27 H38 Br N O5 |
|---|---|
| Calculated formula | C27 H38 Br N O5 |
| SMILES | [Br-].[NH+](CCOc1ccc(cc1)C)(CCOc1ccc(cc1)C)CCOc1ccc(cc1)C.O.O |
| 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 | 43.2178 ± 0.0012 Å |
| b | 7.605 ± 0.0002 Å |
| c | 17.6312 ± 0.0004 Å |
| α | 90° |
| β | 105.385 ± 0.003° |
| γ | 90° |
| Cell volume | 5587.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1051 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205419.cif |
| 180385 | 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. |
7205419.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205419.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205419.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. |
7205419.cif |
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Users of the data should acknowledge the original authors of the
structural data.