Information card for entry 7054045

Structure parameters

• Common name: pyridoxal imidazol salt
• Chemical name: 4-(1H-benzo imidazol-2-yl)-5-(hydroxymethyl)-2-methylpyridin-3-ol chloride salt
• Formula: C14 H14 Cl N3 O2
• Calculated formula: C14 H14 Cl N3 O2
• SMILES: [Cl-].OCc1c(c2[nH]c3ccccc3n2)c(O)c([nH+]c1)C
• Title of publication: Synthesis, X-ray structural features, DFT calculations and fluorescence studies of a new pyridoxal-benzimidazole ligand and its respective molybdenum complex
• Authors of publication: Pereira, Mateus Brum; Kopp, Cristiéli R.; Fontana, Liniquer A.; de Oliveira, Gelson Manzoni; Back, Davi Fernando; Piquini, Paulo C.; Villetti, Marcos A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 3092
• a: 10.8031 ± 0.0013 Å
• b: 4.9069 ± 0.0006 Å
• c: 24.726 ± 0.003 Å
• α: 90°
• β: 100.434 ± 0.008°
• γ: 90°
• Cell volume: 1289 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1441
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No