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Information card for entry 7705598
Preview
Coordinates | 7705598.cif |
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Original paper (by DOI) | HTML |
Chemical name | Sodium 4-Methyl-7-(2-pyrazinyl)-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]-triazolate |
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Formula | C8 H12 N7 Na O3 |
Calculated formula | C8 H12 N7 Na O3 |
Title of publication | Tautomeric and conformational switching in a new versatile N-rich heterocyclic ligand. |
Authors of publication | Parisi, Emmanuele; Capasso, Domenica; Capobianco, Amedeo; Peluso, Andrea; Di Gaetano, Sonia; Fusco, Sandra; Manfredi, Carla; Mozzillo, Rosaria; Pinto, Gabriella; Centore, Roberto |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2020 |
Journal volume | 49 |
Journal issue | 41 |
Pages of publication | 14452 - 14462 |
a | 6.852 ± 0.0009 Å |
b | 9.194 ± 0.0017 Å |
c | 10.155 ± 0.0016 Å |
α | 72.687 ± 0.018° |
β | 81.788 ± 0.018° |
γ | 86.177 ± 0.014° |
Cell volume | 604.29 ± 0.18 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0571 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.0997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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