Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021409
Preview
| Coordinates | 2021409.cif |
|---|---|
| Structure factors | 2021409.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide |
|---|---|
| Formula | C19 H16 N4 O |
| Calculated formula | C19 H16 N4 O |
| SMILES | O=C(N/N=C(c1ncccc1)\c1ccccc1)Nc1ccccc1 |
| Title of publication | Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions |
| Authors of publication | Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 1 - 7 |
| a | 5.6126 ± 0.0003 Å |
| b | 10.0683 ± 0.0004 Å |
| c | 27.2349 ± 0.0012 Å |
| α | 90° |
| β | 90.095 ± 0.002° |
| γ | 90° |
| Cell volume | 1539.02 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021409.cif 2021409.hkl |
| 213465 | 2019-02-03 | cif/ Updating files of 2021409, 2021410, 2021411, 2021412 Original log message: Adding full bibliography for 2021409--2021412.cif. |
2021409.cif 2021409.hkl |
| 212402 | 2018-12-06 | cif/ hkl/ Adding structures of 2021409, 2021410, 2021411, 2021412 via cif-deposit CGI script. |
2021409.cif 2021409.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.