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Information card for entry 4510649
Preview
Coordinates | 4510649.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (E)-1,2-bis(3,4-diamino-1,2,4-triazolium-5-yl)- ethene dichloride |
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Formula | C6 H12 Cl2 N10 |
Calculated formula | C6 H12 Cl2 N10 |
SMILES | c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.[Cl-].[Cl-] |
Title of publication | Short π-Stacking in N-Rich Ionic Aromatic Compounds |
Authors of publication | Centore, Roberto; Causà, Mauro; Fusco, Sandra; Carella, Antonio |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 7 |
Pages of publication | 3255 |
a | 6.18 ± 0.001 Å |
b | 7.077 ± 0.0014 Å |
c | 7.501 ± 0.003 Å |
α | 71.746 ± 0.018° |
β | 82.23 ± 0.03° |
γ | 84.99 ± 0.02° |
Cell volume | 308.34 ± 0.15 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0305 |
Residual factor for significantly intense reflections | 0.0259 |
Weighted residual factors for significantly intense reflections | 0.0682 |
Weighted residual factors for all reflections included in the refinement | 0.0711 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
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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