Information card for entry 7037866

Structure parameters

• Formula: C10 H13 I N2 Se
• Calculated formula: C10 H12.5 I N2 Se
• Title of publication: Synthetic, structural, and computational investigations of N-alkyl benzo-2,1,3-selenadiazolium iodides and their supramolecular aggregates.
• Authors of publication: Lee, Lucia M.; Corless, Victoria B.; Tran, Michael; Jenkins, Hilary; Britten, James F.; Vargas-Baca, Ignacio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3285 - 3293
• a: 11.6676 ± 0.0005 Å
• b: 7.6993 ± 0.0007 Å
• c: 13.2534 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190.58 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No