Information card for entry 1548192

Structure parameters

• Formula: C229.5 H354 Cr14 Cu F28 N4 Ni2 O70.5
• Calculated formula: C229.5 H354 Cr14 Cu F28 N4 Ni2 O70.5
• 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: 28.9075 ± 0.0003 Å
• b: 29.7016 ± 0.0002 Å
• c: 78.032 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 66998.2 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1588
• Residual factor for significantly intense reflections: 0.1164
• Weighted residual factors for significantly intense reflections: 0.3052
• Weighted residual factors for all reflections included in the refinement: 0.3377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No