Information card for entry 1563093

Structure parameters

• Chemical name: [Cr7NiF(O2CBu)16](pyCH2CH2NH2CH2C6H4SCH3)[Cu(O2C5HF6)2OCCH3)]
• Formula: C108.2 H173.6 Cr7 Cu F20 N3 Ni O37.73 S
• Calculated formula: C108.202 H173.606 Cr7 Cu F20 N3 Ni O37.734 S
• Title of publication: Targeting Molecular Quantum Memory with Embedded Error Correction
• Authors of publication: Lockyer, Selena; Chiesa, Alessandro; Timco, Grigore A.; Bennett, Thomas M.; Vitorica-Yrzebal, Inigo; McInnes, Eric J. L.; Carretta, Stefano; Winpenny, Richard E. P.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 20.388 ± 0.0001 Å
• b: 29.9713 ± 0.0002 Å
• c: 24.0737 ± 0.0002 Å
• α: 90°
• β: 90.436 ± 0.001°
• γ: 90°
• Cell volume: 14709.9 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No