Information card for entry 4510650

Structure parameters

• Chemical name: (E,E)-1,4-bis(3,4-diamino-1,2,4-triazolium-5-yl)- butadiene dichloride
• Formula: C8 H14 Cl2 N10
• Calculated formula: C8 H14 Cl2 N10
• SMILES: c1([nH+]nc(/C=C/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: 6.496 ± 0.0012 Å
• b: 7.198 ± 0.002 Å
• c: 8.464 ± 0.002 Å
• α: 99.4 ± 0.02°
• β: 105.66 ± 0.03°
• γ: 116.19 ± 0.02°
• Cell volume: 323.16 ± 0.18 ų
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No