Information card for entry 4350425

Structure parameters

• Formula: C11 H5 B F6 N2 O2
• Calculated formula: C11 H5 B F6 N2 O2
• SMILES: [B]1(OC(=CC(c2c(c(c[nH]2)F)F)=[O]1)c1c(c(c[nH]1)F)F)(F)F
• 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: 9.554 ± 0.002 Å
• b: 12.21 ± 0.003 Å
• c: 9.679 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1129.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No