Information card for entry 7131683

Structure parameters

• Formula: C47 H52 Br F12 N5 O
• Calculated formula: C47 H52 Br F12 N5 O
• SMILES: c12[C@](c3[nH]c(C(c4ccc([C@](c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[nH]4)(C)C)cc3)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C[N+](C)(C)C.[Br-].CO
• Title of publication: Transmembrane fluoride anion transport by <i>meso</i>-3,5-bis(trifluoromethyl)phenyl picket calix[4]pyrrole.
• Authors of publication: Patra, Ashoke Kumar; Srimayee, Soumya; Halder, Dibakar; Roy, Anik; Mukherjee, Souvik; Kundu, Somenath; Hossain, Maidul; Saha, Rajat; Lee, Chang-Hee; Manna, Debasis; Saha, Indrajit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 48
• Pages of publication: 7407 - 7410
• a: 11.1101 ± 0.0015 Å
• b: 20.791 ± 0.003 Å
• c: 21.126 ± 0.003 Å
• α: 90°
• β: 101.012 ± 0.002°
• γ: 90°
• Cell volume: 4790 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0972
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No