Information card for entry 4500554

Structure parameters

• Formula: C8 H12 Br2 N4 Se2
• Calculated formula: C8 H12 Br2 N4 Se2
• SMILES: [Br-].[Br-].[Se]([Se]c1n(cc[nH+]1)C)c1n(cc[nH+]1)C
• 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: 7.0137 ± 0.0018 Å
• b: 11.257 ± 0.003 Å
• c: 35.392 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2794.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No