Information card for entry 7154626

Structure parameters

• Formula: C26 H36 B2 N2 O2
• Calculated formula: C26 H36 B2 N2 O2
• SMILES: B1(Nc2c3c(N1)cccc3ccc2)[C@]1(B2OC(C(O2)(C)C)(C)C)[C@H]2CCCC[C@@H]2CCC1.B1(Nc2c3c(N1)cccc3ccc2)[C@@]1(B2OC(C(O2)(C)C)(C)C)[C@@H]2CCCC[C@H]2CCC1
• Title of publication: Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism.
• Authors of publication: Cuenca, Ana B.; Cid, Jessica; García-López, Diego; Carbó, Jorge J; Fernández, Elena
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 9659 - 9664
• a: 16.4632 ± 0.0013 Å
• b: 10.963 ± 0.0009 Å
• c: 13.1045 ± 0.0009 Å
• α: 90°
• β: 99.031 ± 0.003°
• γ: 90°
• Cell volume: 2335.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No