Information card for entry 4119248

Structure parameters

• Formula: C30 H43 B Cl F2 N3 O2
• Calculated formula: C30 H43 B Cl F2 N3 O2
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O][B](O2)(F)F)[nH]1.C(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Cation Modules as Building Blocks Forming Supramolecular Assemblies with Planar Receptor-Anion Complexes
• Authors of publication: Bin Dong; Tsuneaki Sakurai; Yoshihito Honsho; Shu Seki; Hiromitsu Maeda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1284 - 1287
• a: 8.5203 ± 0.0002 Å
• b: 9.0253 ± 0.0003 Å
• c: 9.8139 ± 0.0003 Å
• α: 84.4633 ± 0.0017°
• β: 86.7504 ± 0.0017°
• γ: 85.1185 ± 0.0016°
• Cell volume: 747.53 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No