Information card for entry 4110127

Structure parameters

• Formula: C46 H67 B Cl2 F2 N3 O8
• Calculated formula: C46 H67 B Cl2 F2 N3 O8
• SMILES: c1c(c(c(cc1c1ccc(C2=CC(c3ccc(c4cc(c(c(c4)OC)OC)OC)[nH]3)=[O][B](O2)(F)F)[nH]1)OC)OC)OC.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCl)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: 12.138 ± 0.003 Å
• b: 20.055 ± 0.006 Å
• c: 20.264 ± 0.005 Å
• α: 85.48 ± 0.011°
• β: 78.711 ± 0.009°
• γ: 80.498 ± 0.01°
• Cell volume: 4765 ± 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: 0.1712
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No