Information card for entry 7118580

Structure parameters

• Formula: C9 H10 B F4 N O2
• Calculated formula: C9 H10 B F4 N O2
• SMILES: c1cc(ccc1/C=C/C(=O)O)[NH3+].[B](F)(F)(F)[F-]
• Title of publication: Single crystal to single crystal [2+2] photoreactions in chloride and sulphate salts of 4-amino-cinnamic acid via solid-solution formation: a structural and kinetic study.
• Authors of publication: d'Agostino, Simone; Spinelli, Floriana; Boanini, Elisa; Braga, Dario; Grepioni, Fabrizia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1899 - 1902
• a: 7.262 ± 0.005 Å
• b: 10.026 ± 0.005 Å
• c: 30.424 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.193 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2202.2 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No