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Information card for entry 4111460
Preview
| Coordinates | 4111460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 N2 O4 |
|---|---|
| Calculated formula | C21 H24 N2 O4 |
| SMILES | C1[C@H](NC(=O)OCc2ccccc2)CC[C@@H]1NC(=O)OCc1ccccc1 |
| Title of publication | Duplex Molecular Strands Based on the 3,6-Diaminopyridazine Hydrogen Bonding Motif: Amplifying Small-Molecule Self-Assembly Preferences through Preorganization and Iterative Arrangement of Binding Residues |
| Authors of publication | Hegui Gong; Michael J. Krische |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1719 - 1725 |
| a | 9.5911 ± 0.0004 Å |
| b | 38.692 ± 0.002 Å |
| c | 5.0505 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1874.23 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111460.cif |
| 178885 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14. |
4111460.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111460.cif |
| 63059 | 2012-07-13 | cif/ Adding structures of 4111460 via cif-deposit CGI script. |
4111460.cif |
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Users of the data should acknowledge the original authors of the
structural data.