Information card for entry 7037863

Structure parameters

• Formula: C20 H18 I2 N6 Se3
• Calculated formula: C20 H18 I2 N6 Se3
• SMILES: c12ccccc1n[se][n+]2C.c12ccccc2n[se]n1.[I-].c12ccccc1n[se][n+]2C.[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: 15.9864 ± 0.001 Å
• b: 11.6711 ± 0.0006 Å
• c: 12.7432 ± 0.0007 Å
• α: 90°
• β: 92.566 ± 0.003°
• γ: 90°
• Cell volume: 2375.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No