Information card for entry 7122411

Structure parameters

• Formula: C54.5 H50 Cl1.5 Cu3 N12.5 O10
• Calculated formula: C54.4999 H48 Cl1.5 Cu3 N12.5001 O10.0005
• Title of publication: Molecular electronic spin qubits from a spin-frustrated trinuclear copper complex.
• Authors of publication: Kintzel, Benjamin; Böhme, Michael; Liu, Junjie; Burkhardt, Anja; Mrozek, Jakub; Buchholz, Axel; Ardavan, Arzhang; Plass, Winfried
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 92
• Pages of publication: 12934 - 12937
• a: 15.064 ± 0.002 Å
• b: 15.064 ± 0.002 Å
• c: 29.042 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5707.4 ± 1.6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No