Information card for entry 7037861

Structure parameters

• Formula: C10 H13 I3 N2 Se
• Calculated formula: C10 H13 I3 N2 Se
• SMILES: I[I-]I.[se]1[n+](c2c(n1)cccc2)C(C)(C)C
• 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: 7.6675 ± 0.0014 Å
• b: 10.0136 ± 0.0017 Å
• c: 20.949 ± 0.004 Å
• α: 90°
• β: 95.631 ± 0.003°
• γ: 90°
• Cell volume: 1600.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No