Information card for entry 2104219

Structure parameters

• Chemical name: bis-thiourea pyridinium iodide
• Formula: C7 H14 I N5 S2
• Calculated formula: C7 H14 I N5 S2
• SMILES: [I-].S=C(N)N.S=C(N)N.c1c[nH+]ccc1
• Title of publication: Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound
• Authors of publication: Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 567 - 572
• a: 14.86 ± 0.001 Å
• b: 11.291 ± 0.001 Å
• c: 8.307 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1393.8 ± 0.4 ų
• Cell temperature: 110 ± 0.2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7103 Å
• Diffraction radiation type: MoKαlpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No