Information card for entry 4350427

Structure parameters

• Formula: C27 H40 B F6 N3 O2
• Calculated formula: C27 H40 B F6 N3 O2
• SMILES: [B]1(F)(F)OC(=CC(c2c(c(c[nH]2)F)F)=[O]1)c1c(c(c[n-]1)F)F.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: BF2 complex of fluorinated dipyrrolyldiketone: a new class of efficient receptor for acetate anions.
• Authors of publication: Maeda, Hiromitsu; Ito, Yoshihiro
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8205 - 8210
• a: 13.5058 ± 0.0015 Å
• b: 15.8124 ± 0.0017 Å
• c: 15.9566 ± 0.0017 Å
• α: 105.741 ± 0.002°
• β: 107.046 ± 0.002°
• γ: 108.798 ± 0.002°
• Cell volume: 2821.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No