Information card for entry 1548193

Structure parameters

• Formula: C336 H561 Co Cr21 F24 Fe2 N6 Ni3 O109
• Calculated formula: C336 H561 Co0.9999 Cr21 F24 Fe2.0001 N6 Ni3 O109
• 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: 25.5047 ± 0.0005 Å
• b: 31.7138 ± 0.0004 Å
• c: 31.7614 ± 0.0005 Å
• α: 73.3116 ± 0.0013°
• β: 86.822 ± 0.0014°
• γ: 78.9831 ± 0.0014°
• Cell volume: 24154.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1133
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No