Information card for entry 4022855

Structure parameters

• Formula: C25 H33 B F2 N2 O6
• Calculated formula: C25 H33 B F2 N2 O6
• SMILES: F[B]1(F)[O]=C(c2[nH]c(c(c2CC)CC)C(=O)OCC)C=C(O1)c1[nH]c(c(c1CC)CC)C(=O)OCC
• Title of publication: BF~2~ Complexes of β-Tetraethyl-Substituted Dipyrrolyldiketones as Anion Receptors: Potential Building Subunits for Oligomeric Systems
• Authors of publication: Hiromitsu Maeda; Yukio Kusunose; Yuta Mihashi; Tadashi Mizoguchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2612 - 2616
• a: 8.988 ± 0.002 Å
• b: 19.159 ± 0.006 Å
• c: 14.801 ± 0.004 Å
• α: 90°
• β: 103.307 ± 0.012°
• γ: 90°
• Cell volume: 2480.2 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No