Information card for entry 1514750

Structure parameters

• Formula: C26 H22 B2 N2 O
• Calculated formula: C26 H22 B2 N2 O
• SMILES: O(B1c2ccccc2N(c2ccccc12)C)B1c2c(N(c3c1cccc3)C)cccc2
• Title of publication: 9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols
• Authors of publication: Dimitrijević, Elena; Taylor, Mark S.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3298
• a: 10.6981 ± 0.0004 Å
• b: 14.3379 ± 0.0007 Å
• c: 26.3743 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4045.5 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No