Information card for entry 4316983

Structure parameters

• Formula: C30 H38 B2 Cu F8 N4 O4
• Calculated formula: C30 H38 B2 Cu F8 N4 O4
• SMILES: [B](F)(F)(F)[F-].c12N(O[Cu]3([n]2cc(cc1)c1ccccc1)([OH2])([n]1c(N(O3)C(C)(C)C)ccc(c1)c1ccccc1)[OH2])C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Spin-Transition-Like Behavior on One Side in a Nitroxide-Copper(II)-Nitroxide Triad System
• Authors of publication: Atsushi Okazawa; Takayuki Ishida
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10144 - 10147
• a: 11.734 ± 0.007 Å
• b: 16.033 ± 0.016 Å
• c: 18.492 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3479 ± 4 ų
• Cell temperature: 204 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No