Information card for entry 7053652

Structure parameters

• Formula: C46 H58 B2 F2 N4 O2
• Calculated formula: C46 H58 B2 F2 N4 O2
• SMILES: B1(F)N(c2c(C(C)C)cccc2C(C)C)c2c([C@@]3(N1C(CO3)(C)C)[C@]13c4c(cccc4)N(B(F)N1C(CO3)(C)C)c1c(cccc1C(C)C)C(C)C)cccc2
• Title of publication: Reduction of base-stabilized difluoroboranes to induce rearrangement reactions
• Authors of publication: Yamashita, Makoto; Aramaki, Yoshitaka; Nozaki, Kyoko
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1774
• a: 10.393 ± 0.008 Å
• b: 17.539 ± 0.013 Å
• c: 11.564 ± 0.009 Å
• α: 90°
• β: 99.422 ± 0.005°
• γ: 90°
• Cell volume: 2079 ± 3 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.1656
• Residual factor for significantly intense reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.3076
• Weighted residual factors for all reflections included in the refinement: 0.3278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No