Information card for entry 4036768

Structure parameters

• Formula: C51 H50 F12 N6 P2
• Calculated formula: C51 H50 F12 N6 P2
• SMILES: n1c(cccc1Cn1c([n+](c(c1C)C)Cc1c2ccccc2cc2ccccc12)C)Cn1c([n+](c(c1C)C)Cc1c2ccccc2cc2ccccc12)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: 2,4,5-Trimethylimidazolium Scaffold for Anion Recognition Receptors Acting Through Charge-Assisted Aliphatic and Aromatic C-H Interactions.
• Authors of publication: Sabater, Paula; Zapata, Fabiola; Caballero, Antonio; Fernández, Israel; Ramirez de Arellano, Carmen; Molina, Pedro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3790 - 3798
• a: 11.094 ± 0.002 Å
• b: 13.316 ± 0.003 Å
• c: 31.782 ± 0.006 Å
• α: 90°
• β: 94.03 ± 0.03°
• γ: 90°
• Cell volume: 4683.5 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1805
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No