Information card for entry 2022110

Structure parameters

• Chemical name: 5-{(1<i>E</i>)-[2-(1<i>H</i>-1,3-Benzodiazol-2-yl)-2-methylhydrazinylidene]methyl}-1<i>H</i>-imidazol-3-ium trifluoromethanesulfonate monohydrate
• Formula: C13 H15 F3 N6 O4 S
• Calculated formula: C13 H15 F3 N6 O4 S
• SMILES: n1c([nH]c2ccccc12)N(C)/N=C/c1[nH]c[nH+]c1.C(F)(F)(F)S(=O)(=O)[O-].O
• 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: 8.9818 ± 0.0005 Å
• b: 9.5704 ± 0.0005 Å
• c: 21.1278 ± 0.0012 Å
• α: 90°
• β: 95.383 ± 0.005°
• γ: 90°
• Cell volume: 1808.12 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes