Information card for entry 4320656

Structure parameters

• Formula: C35 H40 B2 N2 O4
• Calculated formula: C35 H40 B2 N2 O4
• SMILES: O1c2c(C(=[N](CCC[N]3=C(C)c4c(O[B]3(OCC)c3ccccc3)cccc4)[B]1(OCC)c1ccccc1)C)cccc2
• 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: 17.784 ± 0.004 Å
• b: 7.965 ± 0.0015 Å
• c: 23.028 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3261.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No