Information card for entry 1566991

Structure parameters

• Chemical name: Ni(acacen)
• Formula: C12 H19 N2 Ni O2.5
• Calculated formula: C12 H19 N2 Ni O2.5
• Title of publication: Chemical Control of Spin-Lattice Relaxation to Create a Room Temperature Molecular Qubit
• Authors of publication: Amdur, Moses J.; Mullin, Kathleen; Waters, Michael; Puggioni, Danilo; Wojnar, Michael; Gu, Mingqiang; Sun, Lei; Oyala, Paul; Rondinelli, James; Freedman, Danna
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 22.1206 ± 0.0017 Å
• b: 8.3405 ± 0.0005 Å
• c: 17.7408 ± 0.0014 Å
• α: 90°
• β: 128.032 ± 0.009°
• γ: 90°
• Cell volume: 2578.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1112
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No