Information card for entry 4320657

Structure parameters

• Formula: C28 H20 B2 F4 N2 O3
• Calculated formula: C28 H20 B2 F4 N2 O3
• SMILES: O1[B]2(Oc3c(C=[N]2CC[N]2=Cc4c(O[B]12c1ccc(F)cc1F)cccc4)cccc3)c1ccc(F)cc1F
• Title of publication: Preparation of Seven- and Eight-Membered Boron Heterocycles from Different Salen Ligands and Arylboronic Acids
• Authors of publication: Mario Sánchez; Herbert Höpfl; Maria-Eugenia Ochoa; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6405 - 6412
• a: 9.735 ± 0.0004 Å
• b: 21.4186 ± 0.0009 Å
• c: 12.1635 ± 0.0005 Å
• α: 90°
• β: 100.936 ± 0.001°
• γ: 90°
• Cell volume: 2490.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No