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Information card for entry 7056351
Preview
| Coordinates | 7056351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 N4 |
|---|---|
| Calculated formula | C10 H14 N4 |
| SMILES | n1cnc2nc(C)cc(CC(C)C)n12 |
| Title of publication | Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine by platinum(II) ion |
| Authors of publication | Łakomska, Iwona; babinska, magdalena; Wojtczak, Andrzej; Kozakiewicz, Anna; Sitkowski, Jerzy; Jarzecki, Andrzej A. |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 15 |
| Pages of publication | 7775 - 7782 |
| a | 11.469 ± 0.004 Å |
| b | 9.506 ± 0.001 Å |
| c | 19.52 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2128.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.2051 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056351.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056351.cif |
| 198067 | 2017-06-22 | cif/ Adding structures of 7056348, 7056349, 7056350, 7056351 via cif-deposit CGI script. |
7056351.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.