Information card for entry 7037862

Structure parameters

• Formula: C7 H7 I N2 Se
• Calculated formula: C7 H7 I N2 Se
• SMILES: [Se+]1=Nc2c(N1C)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: 6.4712 ± 0.0011 Å
• b: 13.216 ± 0.002 Å
• c: 10.4738 ± 0.0019 Å
• α: 90°
• β: 92.426 ± 0.004°
• γ: 90°
• Cell volume: 895 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0404
• 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