Information card for entry 4026445

Structure parameters

• Formula: C45 H62 B F6 N3 O3
• Calculated formula: C45 H62 B F6 N3 O3
• SMILES: Fc1c([n-]c(c1F)C1=CC(=[O][B](O1)(F)F)c1[nH]c(c(F)c1F)c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.CC(OC(C)C)C
• 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: 8.626 ± 0.002 Å
• b: 9.917 ± 0.004 Å
• c: 28.029 ± 0.008 Å
• α: 96.182 ± 0.013°
• β: 91.135 ± 0.012°
• γ: 112.602 ± 0.013°
• Cell volume: 2195.8 ± 1.2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No