Information card for entry 7150861

Structure parameters

• Formula: C15 H17 B F2 N2 O2
• Calculated formula: C15 H17 B F2 N2 O2
• SMILES: CCc1ccc(C2=CC(c3ccc(CC)[nH]3)=[O][B](O2)(F)F)[nH]1
• Title of publication: BF2 complexes of α-alkyl-substituted dipyrrolyldiketones as acyclic anion receptors
• Authors of publication: Maeda, Hiromitsu; Terasaki, Masahiro; Haketa, Yohei; Mihashi, Yuta; Kusunose, Yukio
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 433 - 436
• a: 9.272 ± 0.011 Å
• b: 11.368 ± 0.017 Å
• c: 16.05 ± 0.03 Å
• α: 98.48 ± 0.05°
• β: 104.48 ± 0.06°
• γ: 109.8 ± 0.03°
• Cell volume: 1490 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No