Information card for entry 7056745

Structure parameters

• Formula: C14 H15 Cl4 N O3
• Calculated formula: C14 H15 Cl4 N O3
• SMILES: c1cccc[n+]1c1c(c(c(c(c1Cl)O)O)Cl)Cl.CC(C)O.[Cl-]
• Title of publication: Nucleophile and Base Differentiation of Pyridine in Reaction with Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen Peroxide from Dioxygen
• Authors of publication: Bakewell, Nicholas Owen; Thavarajah, Rumintha; Motevalli, Majid; Sheriff, Tippu S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 9.2167 ± 0.0007 Å
• b: 14.4067 ± 0.001 Å
• c: 13.1603 ± 0.0009 Å
• α: 90°
• β: 90.874 ± 0.002°
• γ: 90°
• Cell volume: 1747.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No