Information card for entry 4500551

Structure parameters

• Formula: C10 H16 I2 N4 Se2
• Calculated formula: C10 H16 I2 N4 Se2
• SMILES: [I-].[I-].[Se]([Se]c1n(cc[n+]1C)C)c1n(C)cc[n+]1C
• Title of publication: Interactions of Antithyroid Drugs and Their Analogues with Halogens and their Biological Implications
• Authors of publication: Roy, Gouriprasanna; Bhabak, Krishna P.; Mugesh, Govindasamy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2279
• a: 8.0552 ± 0.0008 Å
• b: 11.557 ± 0.0011 Å
• c: 10.2634 ± 0.001 Å
• α: 90°
• β: 107.105 ± 0.002°
• γ: 90°
• Cell volume: 913.2 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No