Information card for entry 1548194

Structure parameters

• Formula: C518 H842 Cr28 Cu2 F32 N6 Ni4 O136 S2
• Calculated formula: C518 H842 Cr28.16 Cu2 F32 N6 Ni4.16 O136 S2
• Title of publication: Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits
• Authors of publication: Antonio Fernandez; Jesus Ferrando-Soria; Eufemio Moreno Pineda; Floriana Tuna; Inigo J. Vitorica-Yrezabal; Christiane Knappke; Jakub Ujma; Christopher A. Muryn; Grigore A. Timco; Perdita E. Barran; Arzhang Ardavan; Richard E.P. Winpenny
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 10240
• a: 24.4826 ± 0.0009 Å
• b: 27.8069 ± 0.0011 Å
• c: 28.5719 ± 0.0009 Å
• α: 103.388 ± 0.003°
• β: 98.656 ± 0.003°
• γ: 115.074 ± 0.004°
• Cell volume: 16443 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No