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Information card for entry 1552865
Preview
| Coordinates | 1552865.cif |
|---|---|
| Structure factors | 1552865.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[1-(1,3-Dioxo-1,3-dihydro-2<i>H</i>-inden-2-ylidene)ethyl]hydrazinecarbothioamide |
|---|---|
| Formula | C12 H11 N3 O2 S |
| Calculated formula | C12 H11 N3 O2 S |
| SMILES | S=C(N)NNC(=C1C(=O)c2ccccc2C1=O)C |
| Title of publication | 2-[1-(1,3-Dioxo-1,3-dihydro-2<i>H</i>-inden-2-ylidene)ethyl]hydrazinecarbothioamide |
| Authors of publication | Omar Ali, Nur Halilatul Sadiqin; Sheikh Abdul Hamid, Malai Haniti; Mirza, Aminul Huq; Usman, Anwar |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | x191501 |
| a | 15.0751 ± 0.0006 Å |
| b | 7.6891 ± 0.0004 Å |
| c | 20.7891 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2409.75 ± 0.19 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552865.cif 1552865.hkl |
| 227698 | 2019-11-13 | cif/ hkl/ Adding structures of 1552865 via cif-deposit CGI script. |
1552865.cif 1552865.hkl |
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Users of the data should acknowledge the original authors of the
structural data.