Information card for entry 7151230

Structure parameters

• Formula: C8 H12 I2 N4 Se2
• Calculated formula: C8 H12 I2 N4 Se2
• SMILES: [I-].[I-].[Se]([Se]c1[nH+]ccn1C)c1[nH+]ccn1C
• Title of publication: Interaction of anti-thyroid drugs with iodine: the isolation of two unusual ionic compounds derived from Se-methimazole.
• Authors of publication: Roy, Gouriprasanna; Nethaji, Munirathinam; Mugesh, G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 2883 - 2887
• a: 6.6979 ± 0.0014 Å
• b: 10.374 ± 0.002 Å
• c: 12.158 ± 0.003 Å
• α: 68.916 ± 0.003°
• β: 82.135 ± 0.003°
• γ: 78.816 ± 0.003°
• Cell volume: 771.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No