Information card for entry 1548195

Structure parameters

• Formula: C430 H719 Cr28 Cu F32 N8 Ni4 O134 S2
• Calculated formula: C429.503 H718.078 Cr28 Cu0.9995 F32 N7.999 Ni4 O134 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: 17.4882 ± 0.0005 Å
• b: 31.3959 ± 0.0007 Å
• c: 57.0602 ± 0.0015 Å
• α: 78.323 ± 0.002°
• β: 84.724 ± 0.002°
• γ: 89.6349 ± 0.0019°
• Cell volume: 30548.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.229
• Residual factor for significantly intense reflections: 0.1727
• Weighted residual factors for significantly intense reflections: 0.4375
• Weighted residual factors for all reflections included in the refinement: 0.4833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.462
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No