Information card for entry 2232392

Structure parameters

• Chemical name: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium 3-amino-5-nitrobenzoate sesquihydrate
• Formula: C48 H50 F12 N8 O13
• Calculated formula: C24 H25 F6 N4 O6.5
• Title of publication: 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium 3-amino-5-nitrobenzoate sesquihydrate
• Authors of publication: de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3019 - o3020
• a: 9.1705 ± 0.0005 Å
• b: 12.5446 ± 0.0009 Å
• c: 12.7788 ± 0.0008 Å
• α: 66.278 ± 0.004°
• β: 77.261 ± 0.004°
• γ: 71.537 ± 0.004°
• Cell volume: 1269.23 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1197
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes