Information card for entry 4134681

Structure parameters

• Formula: C10 H12 Cu F6 N2 O2 Ti
• Calculated formula: C10 H12 Cu F6 N2 O2 Ti
• Title of publication: Machine-Learning-Assisted Synthesis of Polar Racemates.
• Authors of publication: Nisbet, Matthew L.; Pendleton, Ian M.; Nolis, Gene M.; Griffith, Kent J.; Schrier, Joshua; Cabana, Jordi; Norquist, Alexander J.; Poeppelmeier, Kenneth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7555 - 7566
• a: 7.727 ± 0.0001 Å
• b: 14.3219 ± 0.0003 Å
• c: 12.3521 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.95 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No