Information card for entry 7056746

Structure parameters

• Formula: C11 H7 Cl4 N O2
• Calculated formula: C11 H7 Cl4 N O2
• SMILES: c1cccc[nH+]1.c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)[O-]
• 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: 17.155 ± 0.018 Å
• b: 8.049 ± 0.005 Å
• c: 18.643 ± 0.011 Å
• α: 90°
• β: 92.815 ± 0.009°
• γ: 90°
• Cell volume: 2571 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0846
• 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