Information card for entry 7215905

Structure parameters

• Formula: C44 H52 Cl4 F15 N5 O3
• Calculated formula: C44 H52 Cl4 F15 N5 O3
• SMILES: Fc1c(c(C(=O)NCCN(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)c(c(c1F)F)F)F.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.ClC(Cl)Cl
• Title of publication: Recognition of fluoride in fluorophenyl attached tripodal amide receptors: structural evidence of solvent capped encapsulation of anion in a C3v-symmetric tripodal cleft
• Authors of publication: Saha, Subrata; Akhuli, Bidyut; Ravikumar, I.; Lakshminarayanan, P. S.; Ghosh, Pradyut
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4796
• a: 14.4149 ± 0.0008 Å
• b: 16.8287 ± 0.001 Å
• c: 22.6106 ± 0.0012 Å
• α: 90°
• β: 101.373 ± 0.002°
• γ: 90°
• Cell volume: 5377.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1168
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2871
• Weighted residual factors for all reflections included in the refinement: 0.3073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No