Information card for entry 1571108

Structure parameters

• Formula: C28 H25 B Cu F4 N6 P
• Calculated formula: C28 H25 B Cu F4 N6 P
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(C(n4[n]1ccc4)n1[n]2ccc1)ccc3.[B](F)(F)(F)[F-]
• Title of publication: Single-Crystal X-ray Structure Determination of Tris(pyrazol-1-yl)methane Triphenylphosphine Copper(I) Tetrafluoroborate, Hirshfeld Surface Analysis and DFT Calculations
• Authors of publication: Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 162
• a: 11.9442 ± 0.0009 Å
• b: 15.5313 ± 0.0009 Å
• c: 15.9059 ± 0.0012 Å
• α: 90°
• β: 105.945 ± 0.003°
• γ: 90°
• Cell volume: 2837.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No