Information card for entry 1570990

Structure parameters

• Chemical name: erbium(III)@yttrium(III)bis(tris-pyrazolylborato)(tropolonato)
• Formula: C25 H25 B2 Er0.04 N12 O2 Y0.96
• Calculated formula: C25 H25 B2 Er0.041 N12 O2 Y0.959
• 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: 9.3339 ± 0.0001 Å
• b: 9.3339 ± 0.0001 Å
• c: 31.9618 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2784.57 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No