Information card for entry 4021559

Structure parameters

• Formula: C12 H11 B F2 N2 O2
• Calculated formula: C12 H11 B F2 N2 O2
• SMILES: O1C(=CC(=[O][B]1(F)F)c1[nH]ccc1)c1n(C)ccc1
• Title of publication: CH···Anion Interaction in BF~2~ Complexes of C~3~-Bridged Oligopyrroles
• Authors of publication: Chikoto Fujimoto; Yukio Kusunose; Hiromitsu Maeda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2389 - 2394
• a: 7.2512 ± 0.0015 Å
• b: 10.18 ± 0.002 Å
• c: 15.873 ± 0.003 Å
• α: 90°
• β: 91.287 ± 0.004°
• γ: 90°
• Cell volume: 1171.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No