Information card for entry 2238140

Structure parameters

• Chemical name: 4,5-Diamino-3-[(<i>E</i>,<i>E</i>)-4-(4,5-diamino-4<i>H</i>-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4<i>H</i>-1,2,4-triazol-1-ium chloride
• Formula: C8 H13 Cl N10
• Calculated formula: C8 H13 Cl N10
• Title of publication: 4,5-Diamino-3-[(<i>E</i>,<i>E</i>)-4-(4,5-diamino-4<i>H</i>-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4<i>H</i>-1,2,4-triazol-1-ium chloride
• Authors of publication: Centore, Roberto; Piccialli, Vincenzo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1131 - o1132
• a: 10.36 ± 0.003 Å
• b: 10.823 ± 0.004 Å
• c: 11.123 ± 0.004 Å
• α: 90°
• β: 98.27 ± 0.02°
• γ: 90°
• Cell volume: 1234.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes