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Information card for entry 1547815
Preview
| Coordinates | 1547815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide |
|---|---|
| Chemical name | (E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide |
| Formula | C13 H9 I2 N3 O2 |
| Calculated formula | C13 H9 I2 N3 O2 |
| SMILES | Ic1c(O)c(/C=N/NC(=O)c2ccncc2)cc(I)c1 |
| Title of publication | Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions |
| Authors of publication | Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 812 - 823 |
| a | 8.2946 ± 0.0005 Å |
| b | 11.2673 ± 0.0006 Å |
| c | 16.2177 ± 0.001 Å |
| α | 90° |
| β | 97.993 ± 0.002° |
| γ | 90° |
| Cell volume | 1500.95 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547815.cif |
| 202405 | 2017-10-28 | cif/ Adding structures of 1547808, 1547809, 1547810, 1547811, 1547812, 1547813, 1547814, 1547815, 1547816 via cif-deposit CGI script. |
1547815.cif |
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Users of the data should acknowledge the original authors of the
structural data.