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Information card for entry 7212487
Preview
| Coordinates | 7212487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | propylammonium diphenylacetate |
|---|---|
| Formula | C17 H21 N O2 |
| Calculated formula | C17 H21 N O2 |
| SMILES | O=C([O-])C(c1ccccc1)c1ccccc1.[NH3+]CCC |
| Title of publication | Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts |
| Authors of publication | Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2398 |
| a | 14.529 ± 0.012 Å |
| b | 5.882 ± 0.005 Å |
| c | 17.727 ± 0.015 Å |
| α | 90° |
| β | 101.346 ± 0.012° |
| γ | 90° |
| Cell volume | 1485 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212487.cif |
| 180455 | 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 7/21/24. |
7212487.cif |
| 93052 | 2014-01-12 | cif/ Adding structures of 7212486, 7212487, 7212488, 7212489, 7212490, 7212491, 7212492, 7212493, 7212494 via cif-deposit CGI script. |
7212487.cif |
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Users of the data should acknowledge the original authors of the
structural data.