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Information card for entry 7242840
Preview
| Coordinates | 7242840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H8 Cl4 N2 |
|---|---|
| Calculated formula | C13 H8 Cl4 N2 |
| SMILES | c1cc(c(c(c1)Cl)N/C=N/c1c(cccc1Cl)Cl)Cl |
| Title of publication | Predicting molecular isomerism of symmetrical and unsymmetrical N,N′-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, and ΔHfusion and ΔSfusion correlations |
| Authors of publication | Zamisa, Sizwe J.; Bongoza, Unathi; Omondi, Bernard |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 25 |
| Pages of publication | 4459 - 4474 |
| a | 16.0655 ± 0.0018 Å |
| b | 8.3654 ± 0.0009 Å |
| c | 20.616 ± 0.002 Å |
| α | 90° |
| β | 93.309 ± 0.005° |
| γ | 90° |
| Cell volume | 2766.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267121 (current) | 2021-07-05 | cif/ Updating files of 7242837, 7242838, 7242839, 7242840, 7242841 Original log message: Adding full bibliography for 7242837--7242841.cif. |
7242840.cif |
| 265206 | 2021-05-14 | cif/ Adding structures of 7242837, 7242838, 7242839, 7242840, 7242841 via cif-deposit CGI script. |
7242840.cif |
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.