Information card for entry 7151229

Structure parameters

• Formula: C8 H11 I3 N4 Se2
• Calculated formula: C8 H11 I3 N4 Se2
• SMILES: I[I-]I.[Se]([Se]c1[nH+]ccn1C)c1nccn1C
• 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: 15.484 ± 0.006 Å
• b: 12.017 ± 0.005 Å
• c: 19.604 ± 0.008 Å
• α: 90°
• β: 105.509 ± 0.006°
• γ: 90°
• Cell volume: 3515 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No