Information card for entry 4134677

Structure parameters

• Formula: C20 H18 Cu F6 Hf N4 O2.5
• Calculated formula: C20 H18 Cu F6 Hf N4 O2.5
• SMILES: [Cu]12([OH2])([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.[Hf](F)(F)(F)(F)([F-])[F-].O.O
• 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: 20.555 ± 0.0007 Å
• b: 14.8898 ± 0.0005 Å
• c: 15.0487 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4605.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No