Information card for entry 2101611

Structure parameters

• Chemical name: 5,6-dimethylphenanthridinium triflate
• Formula: C16 H14 F3 N O3 S
• Calculated formula: C16 H14 F3 N O3 S
• Title of publication: Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate
• Authors of publication: Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 823 - 837
• a: 6.816 ± 0.001 Å
• b: 23.687 ± 0.003 Å
• c: 9.966 ± 0.002 Å
• α: 90°
• β: 106.63 ± 0.02°
• γ: 90°
• Cell volume: 1541.7 ± 0.5 ų
• Cell temperature: 295 ± 3 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No