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Information card for entry 7227345
Preview
| Coordinates | 7227345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N,N'-bis(1-isoquinolinecarboxamide)-1,2-ethane |
|---|---|
| Formula | C22 H18 N4 O2 |
| Calculated formula | C22 H18 N4 O2 |
| SMILES | C(=O)(c1c2ccccc2ccn1)NCCNC(=O)c1c2ccccc2ccn1 |
| Title of publication | Crystal structure analysis of supramolecular arrangements in bis(1-isoquinolinecarboxamide)alkanes and their Ag(i) complexes |
| Authors of publication | Parra, Nicole; Belmar, Julio B.; Jiménez, Claudio A.; Pasán, Jorge; Ruiz-Pérez, Catalina |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1076 |
| a | 19.2319 ± 0.0008 Å |
| b | 13.1155 ± 0.0002 Å |
| c | 9.2503 ± 0.0004 Å |
| α | 90° |
| β | 128.558 ± 0.006° |
| γ | 90° |
| Cell volume | 1824.56 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227345.cif |
| 193763 | 2017-03-05 | cif/ Updating files of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 Original log message: Adding full bibliography for 7227343--7227351.cif. |
7227345.cif |
| 189870 | 2017-01-05 | cif/ Adding structures of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 via cif-deposit CGI script. |
7227345.cif |
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Users of the data should acknowledge the original authors of the
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