Information card for entry 1502034

Structure parameters

• Formula: C31 H32 B N O
• Calculated formula: C31 H32 B N O
• SMILES: [nH+]1c(/C=C2\O[B](c3ccccc23)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc1
• Title of publication: Donor-acceptor assisted alkyne hydration: a luminescent boron-stabilized enol.
• Authors of publication: Sun, Christina; Lu, Jiasheng; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1226 - 1229
• a: 13.196 ± 0.015 Å
• b: 13.291 ± 0.015 Å
• c: 15.96 ± 0.018 Å
• α: 90°
• β: 98.526 ± 0.013°
• γ: 90°
• Cell volume: 2768 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.2209
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No