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Information card for entry 7215477
Preview
| Coordinates | 7215477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H49 N O7 |
|---|---|
| Calculated formula | C30 H49 N O7 |
| SMILES | O=C(O)Cc1c(CC)c(CC(=O)[O-])c(CC)c(CC(=O)O)c1CC.O.[NH2+](C1CCCCC1)C1CCCCC1 |
| Title of publication | The role of secondary ammonium cations in controlling the conformation of C3-symmetric acid moieties and its implication for the design of supramolecular capsules |
| Authors of publication | Adalder, Tapas Kumar; Dastidar, Parthasarathi |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 4867 |
| a | 17.7425 ± 0.0009 Å |
| b | 8.7392 ± 0.0005 Å |
| c | 19.5395 ± 0.001 Å |
| α | 90° |
| β | 102.293 ± 0.002° |
| γ | 90° |
| Cell volume | 2960.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180485 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/54. |
7215477.cif |
| 116157 | 2014-06-07 | cif/ Updating files of 7215472, 7215473, 7215474, 7215475, 7215476, 7215477, 7215478, 7215479, 7215480, 7215481, 7215482, 7215483 Original log message: Adding full bibliography for 7215472--7215483.cif. |
7215477.cif |
| 112295 | 2014-04-30 | cif/ Adding structures of 7215472, 7215473, 7215474, 7215475, 7215476, 7215477, 7215478, 7215479, 7215480, 7215481, 7215482, 7215483 via cif-deposit CGI script. |
7215477.cif |
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Users of the data should acknowledge the original authors of the
structural data.