Information card for entry 7045377

Structure parameters

• Formula: C14 H31 F5 N6 O3
• Calculated formula: C14 H28 F5 N6 O3
• Title of publication: Halide and hydroxide anion binding in water.
• Authors of publication: Savastano, M.; Bazzicalupi, C.; García-Gallarín, C; Giorgi, C.; López de la Torre, M D; Pichierri, F.; Bianchi, A.; Melguizo, M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3329 - 3338
• a: 12.136 ± 0.0005 Å
• b: 8.6567 ± 0.0004 Å
• c: 19.1395 ± 0.0007 Å
• α: 90°
• β: 92.145 ± 0.004°
• γ: 90°
• Cell volume: 2009.34 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No