Information card for entry 4021558

Structure parameters

• Formula: C21 H29 B F2 N2 O2
• Calculated formula: C21 H29 B F2 N2 O2
• SMILES: [B]1(F)([O]=C(c2ccc(CC(C)(C)C)[nH]2)C=C(c2ccc(CC(C)(C)C)[nH]2)O1)F
• 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: 18.193 ± 0.005 Å
• b: 11.808 ± 0.003 Å
• c: 9.98 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.9 ± 1 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: 0.1235
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No