Information card for entry 7131929

Structure parameters

• Formula: C9 H11 B F4 N3 P
• Calculated formula: C9 H11 B F4 N3 P
• SMILES: p1cn(n[n+]1Cc1ccccc1)C.[B](F)(F)(F)[F-]
• Title of publication: Phosphorus Derivatives of Mesoionic Carbenes: Synthesis and Characterization of Triazaphosphole-5-ylidene→ BF3 Adducts
• Authors of publication: Dettling, Lea; Limberg, Niklas; Küppers, Raphaela; Frost, Daniel Sebastian; Weber, Manuela; Coles, Nathan Thomas; Andrada, Diego M.; Muller, Christian
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.71411 ± 0.00007 Å
• b: 8.96879 ± 0.00006 Å
• c: 13.55016 ± 0.00009 Å
• α: 90°
• β: 111.91 ± 0.0002°
• γ: 90°
• Cell volume: 1208.02 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0617
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No