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Information card for entry 4509925
Preview
| Coordinates | 4509925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N3 O3 |
|---|---|
| Calculated formula | C16 H21 N3 O3 |
| SMILES | C1(=O)C(=O)C(=C1NCCN(C)C)NCCc1ccc(cc1)O |
| Title of publication | Single-Stranded Molecular Helical Assembly from a Self-Complementary Squaramide Compound |
| Authors of publication | Portell, Anna; Prohens, Rafel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 397 |
| a | 10.2164 ± 0.0008 Å |
| b | 6.07487 ± 0.00012 Å |
| c | 25.9781 ± 0.0017 Å |
| α | 90° |
| β | 102.821 ± 0.016° |
| γ | 90° |
| Cell volume | 1572.09 ± 0.19 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 R(I) for significantly intense reflections | 7.018 |
| Goodness-of-fit parameter for all reflections | 2.41 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509925.cif |
| 211196 | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
4509925.cif |
| 179635 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509925.cif |
| 104131 | 2014-03-10 | cif/ Adding structures of 4509925 via cif-deposit CGI script. |
4509925.cif |
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Users of the data should acknowledge the original authors of the
structural data.