Information card for entry 2022111

Structure parameters

• Chemical name: 2-{(2<i>E</i>)-1-Methyl-2-[(1<i>H</i>-imidazol-3-ium-2-yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate)
• Formula: C12 H13 F6 N5 O6 S2
• Calculated formula: C12 H13 F6 N5 O6 S2
• SMILES: [nH+]1ccccc1N(C)/N=C/c1[nH]cc[nH+]1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands
• Authors of publication: Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 367 - 374
• a: 12.2524 ± 0.0005 Å
• b: 14.0242 ± 0.0005 Å
• c: 11.4488 ± 0.0005 Å
• α: 90°
• β: 102.259 ± 0.004°
• γ: 90°
• Cell volume: 1922.39 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes