Information card for entry 7126924

Structure parameters

• Formula: C35 H41 F3 I2 N4
• Calculated formula: C35 H41 F3 I2 N4
• SMILES: Ic1[n+](nn(c2c(C(C)C)cccc2C(C)C)c1c1ccc(cc1)C(F)(F)F)c1c(cccc1C(C)C)C(C)C.[I-].C(#N)C
• Title of publication: Lewis acid-base synergistic catalysis of cationic halogen-bonding-donors with nucleophilic counter anions.
• Authors of publication: Torita, Koki; Haraguchi, Ryosuke; Morita, Yoshitsugu; Kemmochi, Satoshi; Komatsu, Teruyuki; Fukuzawa, Shin-Ichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 67
• Pages of publication: 9715 - 9718
• a: 10.694 ± 0.002 Å
• b: 14.115 ± 0.003 Å
• c: 14.216 ± 0.003 Å
• α: 108.316 ± 0.0014°
• β: 109.057 ± 0.0011°
• γ: 101.581 ± 0.003°
• Cell volume: 1812.1 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No