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Information card for entry 7246412
Preview
| Coordinates | 7246412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N3 O2 S |
|---|---|
| Calculated formula | C10 H13 N3 O2 S |
| SMILES | S=C(N/N=C/c1c(O)c(OC)cc(c1)C)N |
| Title of publication | Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materials |
| Authors of publication | Panja, Anangamohan; Das, Mainak; Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Ortega-Castro, Joaquín; Frontera, Antonio; Ray, Partha Pratim |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 14 |
| Pages of publication | 2133 - 2143 |
| a | 7.919 ± 0.008 Å |
| b | 10.604 ± 0.009 Å |
| c | 13.971 ± 0.014 Å |
| α | 89.16 ± 0.03° |
| β | 78 ± 0.04° |
| γ | 78.24 ± 0.03° |
| Cell volume | 1123 ± 1.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282311 (current) | 2023-04-04 | cif/ Updating files of 7246411, 7246412 Original log message: Adding full bibliography for 7246411--7246412.cif. |
7246412.cif |
| 281714 | 2023-03-08 | cif/ Adding structures of 7246411, 7246412 via cif-deposit CGI script. |
7246412.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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Users of the data should acknowledge the original authors of the
structural data.