Information card for entry 7109394

Structure parameters

• Formula: C54 H42 F10 N4
• Calculated formula: C54 H42 F10 N4
• SMILES: c1(c(c(F)c(c(c1F)F)F)C1=c2ccc(n2)C(C)(C)c2ccc(cc2)C(C)(C)c2[nH]c(C(c3c(c(c(c(c3F)F)F)F)F)=c3ccc(n3)C(C)(C)c3ccc(cc3)C(C)(C)c3[nH]c1cc3)cc2)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: 10.7122 ± 0.0004 Å
• b: 10.8416 ± 0.0005 Å
• c: 11.2497 ± 0.0005 Å
• α: 103.975 ± 0.002°
• β: 94.023 ± 0.002°
• γ: 103.426 ± 0.002°
• Cell volume: 1222.11 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No