Information card for entry 1551497

Structure parameters

• Formula: C69 H11 B F41 N4 P
• Calculated formula: C69 H11 B F41 N4 P
• SMILES: P123(n4c5=C(c6[n]3c(=C(c3n2c(c2n1c(C(=c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)cc3)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Tetragonal Phosphorus(V) Cations As Tunable and Robust Catalytic Lewis Acids
• Authors of publication: Gilhula, James Connor; Radosevich, Alexander
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 23.0082 ± 0.0011 Å
• b: 18.241 ± 0.0009 Å
• c: 18.4271 ± 0.0009 Å
• α: 90°
• β: 127.241 ± 0.002°
• γ: 90°
• Cell volume: 6156.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No