Information card for entry 7704445

Structure parameters

• Formula: C51 H78.5 F10 N5 O3.75
• Calculated formula: C51 H77 F10 N5 O3
• Title of publication: Halogenated isophthalamides and dipicolineamides: the role of the halogen substituents in the anion binding properties.
• Authors of publication: Picci, Giacomo; Bazzicalupi, Carla; Coles, Simon J.; Gratteri, Paola; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Murgia, Sergio; Nocentini, Alessio; Orton, James B.; Caltagirone, Claudia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 27
• Pages of publication: 9231 - 9238
• a: 40.29774 ± 0.00008 Å
• b: 40.29774 ± 0.00008 Å
• c: 17.08786 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24031.4 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No