Information card for entry 7106672

Structure parameters

• Formula: C30 H42 B F2 N3 O4
• Calculated formula: C30 H42 B F2 N3 O4
• SMILES: F[B]1(F)[O]=C(c2[nH]ccc2)C=C(O1)c1[nH]ccc1.O=C([O-])c1ccccc1.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Self-sorting self-complementary assemblies of p-conjugated acyclic anion receptors
• Authors of publication: Hiromitsu Maeda; Kota Kinoshita; Kazumasa Naritani; Yuya Bando
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8241
• a: 18.0991 ± 0.0003 Å
• b: 10.0405 ± 0.0002 Å
• c: 18.2608 ± 0.0003 Å
• α: 90°
• β: 113.74 ± 0.001°
• γ: 90°
• Cell volume: 3037.62 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No