Information card for entry 1570987

Structure parameters

• Chemical name: erbium(III)bis(tris-pyrazolylborato)(3,5-di-tert-butylsemiquinonato)
• Formula: C32 H40 B2 Er N12 O2
• Calculated formula: C32 H40 B2 Er N12 O2
• Title of publication: <i>Ab initio</i>-based determination of lanthanoid-radical exchange as visualised by inelastic neutron scattering.
• Authors of publication: Dunstan, Maja A.; Giansiracusa, Marcus J.; Calvello, Simone; Sorace, Lorenzo; Krause-Heuer, Anwen M; Soncini, Alessandro; Mole, Richard A.; Boskovic, Colette
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4466 - 4477
• a: 12.5965 ± 0.0001 Å
• b: 14.8766 ± 0.0001 Å
• c: 19.5176 ± 0.0001 Å
• α: 90°
• β: 98.321 ± 0.001°
• γ: 90°
• Cell volume: 3618.96 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No