Information card for entry 7155318

Structure parameters

• Common name: butyl iodo methylphenanthren yl selane
• Chemical name: butyl(10- iodo-7- methylphenanthren-9- yl) selane
• Formula: C19 H19 I Se
• Calculated formula: C19 H19 I Se
• SMILES: c12c(cccc1)c1c(c(c2I)[Se]CCCC)cc(C)cc1
• Title of publication: (Biphenyl-2-alkyne) derivatives as common precursors for the synthesis of 9-iodo-10-organochalcogen-phenanthrenes and 9-organochalcogen-phenanthrenes.
• Authors of publication: Grimaldi, Tamiris B.; Lutz, Guilherme; Back, Davi F.; Zeni, Gilson
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10415 - 10426
• a: 8.4221 ± 0.0003 Å
• b: 9.777 ± 0.0003 Å
• c: 11.8865 ± 0.0004 Å
• α: 101.423 ± 0.001°
• β: 98.231 ± 0.001°
• γ: 110.96 ± 0.001°
• Cell volume: 871.07 ± 0.05 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No