Information card for entry 4121342

Structure parameters

• Formula: C54 H63 F N2 O4 W
• Calculated formula: C54 H63 F N2 O4 W
• SMILES: [W]123(Oc4c5cc(cc4Cc4c(O3)c(Cc3c(O2)c(Cc2c(O1)c(C5)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)cc(c4)C(C)(C)C)C(C)(C)C)(=Nc1c(cc(F)cc1C)C)[N]#CC
• Title of publication: Detection and Differentiation of Neutral Organic Compounds by 19F NMR with a Tungsten Calix[4]arene Imido Complex
• Authors of publication: Yanchuan Zhao; Timothy M. Swager
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18770 - 18773
• a: 18.5177 ± 0.0017 Å
• b: 13.1599 ± 0.0012 Å
• c: 19.8179 ± 0.0018 Å
• α: 90°
• β: 105.801 ± 0.002°
• γ: 90°
• Cell volume: 4647 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No