Information card for entry 4134678

Structure parameters

• Formula: C20 H24 Cu2 F12 N4 O4 Zr2
• Calculated formula: C20 H24 Cu2 F12 N4 O4 Zr2
• 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: 7.1475 ± 0.0003 Å
• b: 9.9867 ± 0.0004 Å
• c: 10.8497 ± 0.0004 Å
• α: 91.854 ± 0.002°
• β: 106.408 ± 0.002°
• γ: 104.499 ± 0.002°
• Cell volume: 714.81 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No