Information card for entry 7036637

Structure parameters

• Formula: C6 H10 I4 N4
• Calculated formula: C6 H10 I4 N4
• SMILES: c1[nH][nH+]cc1.c1c[nH][nH+]c1.[I-].II.[I-]
• Title of publication: Unprecedented transformation of [I(-)·I3(-)] to [I4(2-)] polyiodides in the solid state: structures, phase transitions and characterization of dipyrazolium iodide triiodide.
• Authors of publication: Węcławik, M; Szklarz, P.; Medycki, W.; Janicki, R.; Piecha-Bisiorek, A; Zieliński, P; Jakubas, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18447 - 18458
• a: 13.884 ± 0.004 Å
• b: 27.64 ± 0.008 Å
• c: 7.651 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2936.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No