Information card for entry 1576985

Structure parameters

• Formula: C34 H40 B2 Cu F8 N6
• Calculated formula: C34 H40 B2 Cu F8 N6
• Title of publication: Quantum Coherence Enhancement Through Control of Metal-Ligand Covalency: Modulating Spin-Orbit coupling in Isostructural Molecular Qubits
• Authors of publication: Ghosh, Subrata; Oyala, Paul; Fizer, Maksym; Dergachev, Vsevolod D.; Varganov, Sergey A.; Frank, Natia
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 18.209 ± 0.003 Å
• b: 10.6641 ± 0.0015 Å
• c: 17.517 ± 0.003 Å
• α: 90°
• β: 96.698 ± 0.002°
• γ: 90°
• Cell volume: 3378.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No