Information card for entry 4500552

Structure parameters

• Formula: C11 H12 Br2 N2 Se
• Calculated formula: C11 H12 Br2 N2 Se
• SMILES: Br[Se](Br)=C1N(C=CN1C)Cc1ccccc1
• 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: 11.207 ± 0.002 Å
• b: 8.1064 ± 0.0016 Å
• c: 30.386 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.5 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.558
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No