Information card for entry 1516681

Structure parameters

• Formula: C91.81 H109.81 Cl6.44 Cu F N4 O10
• Calculated formula: C91.8123 H109.812 Cl6.437 Cu F N4 O10
• Title of publication: Selective recognition of fluoride anion in water by a copper(ii) center embedded in a hydrophobic cavity
• Authors of publication: Brugnara, Andrea; Topić, Filip; Rissanen, Kari; Lande, Aurélien de la; Colasson, Benoit; Reinaud, Olivia
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3897
• a: 17.7109 ± 0.0007 Å
• b: 28.5979 ± 0.0015 Å
• c: 31.0744 ± 0.0019 Å
• α: 67.271 ± 0.005°
• β: 79.167 ± 0.004°
• γ: 84.672 ± 0.004°
• Cell volume: 14254.5 ± 1.4 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2215
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.3579
• Weighted residual factors for all reflections included in the refinement: 0.4234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No