Information card for entry 7043478

Structure parameters

• Formula: C25 H23 F6 N5 O6 S2
• Calculated formula: C24.9998 H23 F5.9994 N5 O5.9994 S1.9998
• Title of publication: CrIII as an alternative to RuII in metallo-supramolecular chemistry
• Authors of publication: Zare, Davood; Doistau, Benjamin; Nozary, Homayoun; Besnard, Céline; Guénée, Laure; Suffren, Yan; Pelé, Anne-Laure; Hauser, Andreas; Piguet, Claude
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 15.883 ± 0.0003 Å
• b: 20.6312 ± 0.0004 Å
• c: 17.6293 ± 0.0004 Å
• α: 90°
• β: 105.672 ± 0.002°
• γ: 90°
• Cell volume: 5562.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No