Information card for entry 4026443

Structure parameters

• Formula: C40 H53 B Cl2 F2 N3 O2.26
• Calculated formula: C40 H53 B Cl2 F2 N3 O2.2625
• 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: 16.897 ± 0.003 Å
• b: 23.457 ± 0.002 Å
• c: 21.571 ± 0.002 Å
• α: 90°
• β: 113.294 ± 0.005°
• γ: 90°
• Cell volume: 7852.8 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No