Information card for entry 4026442

Structure parameters

• Formula: C31 H29 B F6 N2 O4
• Calculated formula: C31 H29 B F6 N2 O4
• SMILES: c1(F)c(C2=CC(c3c(c(c([nH]3)c3ccccc3)F)F)=[O][B](F)(F)O2)[nH]c(c1F)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis, Crystal Structures, and Supramolecular Assemblies of Pyrrole-Based Anion Receptors Bearing Modified Pyrrole β-Substituents
• Authors of publication: Yohei Haketa; Shohei Sakamoto; Kengo Chigusa; Takashi Nakanishi; Hiromitsu Maeda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5177 - 5184
• a: 24.8973 ± 0.0006 Å
• b: 11.438 ± 0.0002 Å
• c: 9.8194 ± 0.0002 Å
• α: 90°
• β: 92.5677 ± 0.0014°
• γ: 90°
• Cell volume: 2793.52 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No