Information card for entry 7246805

Structure parameters

• Formula: C8 H11 B F4 N2 O2
• Calculated formula: C8 H11 B F4 N2 O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])Cc1cc[nH+]cc1.[B](F)(F)(F)[F-]
• Title of publication: New hybrid: [H-β-(4-pyridyl)-Ala-OH] tetrafluoroborate – crystal structure and strong piezoelectricity
• Authors of publication: Wojtaś, Maciej; Bednarchuk, Tamara J.; Bdikin, Igor
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 3609 - 3617
• a: 5.355 ± 0.003 Å
• b: 8.831 ± 0.003 Å
• c: 11.415 ± 0.004 Å
• α: 90°
• β: 90.79 ± 0.03°
• γ: 90°
• Cell volume: 539.8 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1154
• 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