Information card for entry 4026444

Structure parameters

• Formula: C39 H49 B Cl F6 N3 O2
• Calculated formula: C39 H49 B Cl F6 N3 O2
• SMILES: c1(c(c(c(C2=CC(c3c(c(c([nH]3)c3ccccc3)F)F)=[O][B](O2)(F)F)[nH]1)F)F)c1ccccc1.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 12.052 ± 0.004 Å
• b: 12.904 ± 0.006 Å
• c: 13.351 ± 0.004 Å
• α: 79.952 ± 0.016°
• β: 86.514 ± 0.015°
• γ: 66.794 ± 0.015°
• Cell volume: 1879 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No