Information card for entry 7108922

Structure parameters

• Formula: C81 H63 F15 N6
• Calculated formula: C81 H63 F15 N6
• SMILES: c12ccc(C(c3c(c(c(c(c3F)F)F)F)F)=c3ccc(C(C)(C)c4cc(ccc4)C(C)(C)c4ccc(C(c5c(c(c(c(c5F)F)F)F)F)=c5ccc(C(C)(C)c6cccc(c6)C(C)(C)c6ccc(C(c7c(c(c(c(c7F)F)F)F)F)=c7ccc(C(C)(C)c8cccc(c8)C1(C)C)n7)[nH]6)n5)[nH]4)n3)[nH]2
• Title of publication: Fluorine interaction controlled AIEE phenomenon in an expanded calixbenzophyrin and its vapoluminescent response: turn on emission with volatile ketones and esters
• Authors of publication: P. S. Salini; M. G. Derry Holaday; M. L. P. Reddy; C. H. Suresh; A. Srinivasan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2213 - 2215
• a: 17.4183 ± 0.0012 Å
• b: 14.7839 ± 0.0011 Å
• c: 29.239 ± 0.002 Å
• α: 90°
• β: 107.106 ± 0.003°
• γ: 90°
• Cell volume: 7196.3 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No