Information card for entry 4307872

Structure parameters

• Formula: C27 H24 Br3 F15 N4
• Calculated formula: C27 H24 Br3 F15 N4
• SMILES: [Br-].[Br-].[Br-].Fc1c(C[NH2+]CCN(CC[NH2+]Cc2c(F)c(F)c(F)c(F)c2F)CC[NH2+]Cc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Encapsulation of Halides within the Cavity of a Pentafluorophenyl-Substituted Tripodal Amine Receptor
• Authors of publication: P. S. Lakshminarayanan; I. Ravikumar; E. Suresh; Pradyut Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4769 - 4771
• a: 12.4791 ± 0.0018 Å
• b: 14.561 ± 0.002 Å
• c: 18.996 ± 0.003 Å
• α: 90°
• β: 93.989 ± 0.003°
• γ: 90°
• Cell volume: 3443.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1444
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No