Information card for entry 4350426

Structure parameters

• Formula: C27 H41 B Cl F6 N3 O2
• Calculated formula: C27 H41 B Cl F6 N3 O2
• SMILES: [B]1(F)(F)[O]=C(c2c(c(c[nH]2)F)F)C=C(c2c(c(c[nH]2)F)F)O1.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• 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: 8.2698 ± 0.0018 Å
• b: 20.811 ± 0.005 Å
• c: 18.059 ± 0.004 Å
• α: 90°
• β: 98.926 ± 0.004°
• γ: 90°
• Cell volume: 3070.4 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No