Information card for entry 7109395

Structure parameters

• Formula: C68 H42 F20 N4 O
• Calculated formula: C68 H42 F20 N4 O
• SMILES: c1(c(c(c(c(c1C1c2cc3c([C@H](c4c(c(c(c(c4F)F)F)F)F)O[C@H](c4c(cc(C(=c5ccc(C(c6ccc(C3(C)C)cc6)(C)C)n5)c3c(c(c(c(c3F)F)F)F)F)[nH]4)C(C)(C)c3ccc(cc3)C(C)(C)c3ccc=1n3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)F)F)F)F)F.c1(c(c(c(c(c1C1c2cc3c([C@@H](c4c(c(c(c(c4F)F)F)F)F)O[C@@H](c4c(cc(C(=c5ccc(C(c6ccc(C3(C)C)cc6)(C)C)n5)c3c(c(c(c(c3F)F)F)F)F)[nH]4)C(C)(C)c3ccc(cc3)C(C)(C)c3ccc=1n3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)F)F)F)F)F
• Title of publication: Syntheses of normal, expanded, strapped and N-confused calixbenzophyrins from a single starting material
• Authors of publication: P.S.Salini; K.S.Anju; M.L.P.Reddy; A. Srinivasan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5769
• a: 18.1032 ± 0.0014 Å
• b: 13.7944 ± 0.0009 Å
• c: 27.4477 ± 0.0019 Å
• α: 90°
• β: 109.182 ± 0.002°
• γ: 90°
• Cell volume: 6473.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No