Information card for entry 7037865

Structure parameters

• Formula: C9 H11 I N2 Se
• Calculated formula: C9 H11 I N2 Se
• SMILES: [Se+]1=Nc2c(N1C(C)C)cccc2.[I-]
• 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: 16.0845 ± 0.0013 Å
• b: 10.5246 ± 0.0009 Å
• c: 6.5973 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1116.81 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No