Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241963
Preview
| Coordinates | 2241963.cif |
|---|---|
| Structure factors | 2241963.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>Z</i>)-4-Benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3<i>H</i>)-one |
|---|---|
| Formula | C23 H14 N4 O7 |
| Calculated formula | C23 H14 N4 O7 |
| SMILES | N(c1c(cc(cc1)N(=O)=O)N(=O)=O)/N=C1/C(=C(c2ccccc2)OC1=O)C(=O)c1ccccc1 |
| Title of publication | Crystal structure and computational studies of (3<i>Z</i>)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3<i>H</i>)-one |
| Authors of publication | Köysal, Yavuz; Bülbül, Hakan; İlhan, İlhan Özer; Akın, Nazenin; Dege, Necmi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1852 - 1855 |
| a | 20.7156 ± 0.0011 Å |
| b | 6.366 ± 0.0003 Å |
| c | 16.0288 ± 0.0007 Å |
| α | 90° |
| β | 105.183 ± 0.004° |
| γ | 90° |
| Cell volume | 2040.02 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188749 (current) | 2016-11-30 | cif/ hkl/ Adding structures of 2241963 via cif-deposit CGI script. |
2241963.cif 2241963.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.