Information card for entry 7239368

Structure parameters

• Chemical name: 'diaqua 1-((4-(2-(4-nitrophenyl)hydrazono)-1-oxo-1,4-dihydronaphthalen-2-yl) methyl)piperidin-1-ium chloride'
• Formula: C22 H27 Cl N4 O5
• Calculated formula: C22 H27 Cl N4 O5
• Title of publication: Controlled tautomerism ‒ switching caused by an “underground” anionic effect
• Authors of publication: Antonov, Liudmil; Deneva, Vera; Kurteva, Vanya; Nedeltcheva, Daniela; Crochet, Aurelien; Fromm, Katharina M.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 47
• Pages of publication: 25410
• a: 6.9584 ± 0.0006 Å
• b: 12.8269 ± 0.0011 Å
• c: 13.1334 ± 0.0011 Å
• α: 76.183 ± 0.007°
• β: 85.273 ± 0.007°
• γ: 86.982 ± 0.007°
• Cell volume: 1133.77 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No