Information card for entry 4110126

Structure parameters

• Formula: C37 H49 B Cl3 F2 N3 O2
• Calculated formula: C37 H49 B Cl3 F2 N3 O2
• SMILES: c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B](O2)(F)F)[nH]1.C(CCl)Cl.CCC[N+](CCC)(CCC)CCC.[Cl-]
• Title of publication: Aryl-Substituted C3-Bridged Oligopyrroles as Anion Receptors for Formation of Supramolecular Organogels
• Authors of publication: Hiromitsu Maeda; Yohei Haketa; Takashi Nakanishi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13661 - 13674
• a: 12.775 ± 0.004 Å
• b: 8.536 ± 0.003 Å
• c: 35.084 ± 0.011 Å
• α: 90°
• β: 92.675 ± 0.011°
• γ: 90°
• Cell volume: 3822 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2008
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No