Information card for entry 4134679

Structure parameters

• Formula: C10 H12 Cu F6 Hf N2 O2
• Calculated formula: C10 H12 Cu F6 Hf N2 O2
• 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: 6.259 ± 0.0003 Å
• b: 9.2167 ± 0.0005 Å
• c: 12.2518 ± 0.0007 Å
• α: 90°
• β: 90.846 ± 0.002°
• γ: 90°
• Cell volume: 706.7 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.11 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No