Information card for entry 2022689

Structure parameters

• Chemical name: 2,4,6-Trimethylpyrylium tetrafluoroborate
• Formula: C8 H11 B F4 O
• Calculated formula: C8 H11 B F4 O
• SMILES: [B](F)(F)(F)[F-].Cc1cc([o+]c(c1)C)C
• Title of publication: Quantitative insights into noncovalent interactions involving halogen and tetrel bonds in 2,4,6-trimethylpyrylium tetrafluoroborate
• Authors of publication: Mandal, Koushik; Sarkar, Sounak; Ghosh, Peuli; Hathwar, Venkatesha R.; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.7906 ± 0.0005 Å
• b: 9.6859 ± 0.0005 Å
• c: 9.8673 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 935.72 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes