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Information card for entry 1512984
Preview
| Coordinates | 1512984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 N4 O4 |
|---|---|
| Calculated formula | C22 H26 N4 O4 |
| SMILES | c1ncn(c1)Cc1ccc(cc1)Cn1cncc1.OC(=O)C1CCC(CC1)C(=O)O |
| Title of publication | Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons |
| Authors of publication | Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2011 |
| Journal volume | 985 |
| Journal issue | 2--3 |
| Pages of publication | 361 - 370 |
| a | 7.375 ± 0.003 Å |
| b | 8.391 ± 0.003 Å |
| c | 9.373 ± 0.003 Å |
| α | 93.882 ± 0.006° |
| β | 107.122 ± 0.005° |
| γ | 103.957 ± 0.006° |
| Cell volume | 531.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1193 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1852 |
| Weighted residual factors for all reflections included in the refinement | 0.2017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| 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. |
1512984.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. |
1512984.cif |
| 91313 | 2013-12-12 | cif/ Adding structures of 1512984, 1512985, 1512986, 1512987 via cif-deposit CGI script. |
1512984.cif |
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Users of the data should acknowledge the original authors of the
structural data.