Information card for entry 4106272

Structure parameters

• Formula: C33 H48 B F2 N3 O7
• Calculated formula: C33 H48 B F2 N3 O7
• SMILES: [O]1=C(c2[nH]ccc2)C=C(O[B]1(F)F)c1[nH]ccc1.O(c1cc(cc(c1OC)OC)C(=O)[O-])C.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Anion Modules: Building Blocks of Supramolecular Assemblies by Combination with π-Conjugated Anion Receptors
• Authors of publication: Hiromitsu Maeda; Kazumasa Naritani; Yoshihito Honsho; Shu Seki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8896 - 8899
• a: 9.686 ± 0.002 Å
• b: 16.213 ± 0.005 Å
• c: 21.63 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3396.8 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No