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Information card for entry 1513270
Preview
| Coordinates | 1513270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H76 N2 O4 |
|---|---|
| Calculated formula | C36 H76 N2 O4 |
| SMILES | [NH3+]CCCCCCCCCCCCCCC.[NH3+]CCCCCCCCCCCCCCC.O=C([O-])CCCCC(=O)[O-] |
| Title of publication | Combinatorial Library of Primaryalkylammonium Dicarboxylate Gelators: A Supramolecular Synthon Approach† |
| Authors of publication | Sahoo, Pathik; Adarsh, N. N.; Chacko, George E.; Raghavan, Srinivasa R.; Puranik, Vedavati G.; Dastidar, Parthasarathi |
| Journal of publication | Langmuir |
| Year of publication | 2009 |
| Journal volume | 25 |
| Journal issue | 15 |
| Pages of publication | 8742 - 8750 |
| a | 5.7422 ± 0.0017 Å |
| b | 10.188 ± 0.003 Å |
| c | 33.233 ± 0.01 Å |
| α | 96.423 ± 0.004° |
| β | 94.766 ± 0.004° |
| γ | 101.674 ± 0.004° |
| Cell volume | 1880.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513270.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513270.cif |
| 99188 | 2014-01-30 | cif/ Adding structures of 1513270 via cif-deposit CGI script. |
1513270.cif |
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Users of the data should acknowledge the original authors of the
structural data.