Information card for entry 1566989

Structure parameters

• Formula: C15.23 H28.13 Cu1.07 N4.3
• Calculated formula: C15.228 H28.128 Cu1.0715 N4.302
• 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: 11.819 ± 0.002 Å
• b: 12.632 ± 0.002 Å
• c: 10.1183 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.6 ± 0.4 ų
• Cell temperature: 99.93 K
• Ambient diffraction temperature: 99.93 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No