Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7239749
Preview
Coordinates | 7239749.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | thiophene.... |
---|---|
Formula | C5 H6 N2 O S |
Calculated formula | C5 H6 N2 O S |
SMILES | s1c(C(=O)NN)ccc1 |
Title of publication | Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models |
Authors of publication | Al-Zaqri, Nabil; Khatib, Tamer; Alsalme, Ali; Alharthi, Fahad A.; Zarrouk, Abdelkader; Warad, Ismail |
Journal of publication | RSC Advances |
Year of publication | 2020 |
Journal volume | 10 |
Journal issue | 4 |
Pages of publication | 2037 - 2048 |
a | 6.069 ± 0.004 Å |
b | 8.501 ± 0.002 Å |
c | 12.518 ± 0.003 Å |
α | 90° |
β | 98 ± 0.04° |
γ | 90° |
Cell volume | 639.6 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.05 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0859 |
Weighted residual factors for all reflections included in the refinement | 0.0935 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
298703 (current) | 2025-04-03 | cif/7: Fixing Z values and formulae |
7239749.cif |
258036 | 2020-10-06 | cif/ Updating files of 7239749 Original log message: Adding full bibliography for 7239749.cif. |
7239749.cif |
246733 | 2020-01-11 | cif/ Adding structures of 7239749 via cif-deposit CGI script. |
7239749.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.