Information card for entry 1549149

Structure parameters

• Formula: C34 H38 B N
• Calculated formula: C34 H38 B N
• SMILES: B(c1ccc(N(C)C)cc1/C=C/c1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Stabilising fleeting intermediates of stilbene photocyclization with amino-borane functionalisation: the rare isolation of persistent dihydrophenanthrenes and their [1,5] H-shift isomers.
• Authors of publication: Shi, Yong-Gang; Mellerup, Soren K.; Yuan, Kang; Hu, Guo-Fei; Sauriol, Francoise; Peng, Tai; Wang, Nan; Chen, Pangkuan; Wang, Suning
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3844 - 3855
• a: 7.868 ± 0.002 Å
• b: 12.043 ± 0.004 Å
• c: 16.695 ± 0.005 Å
• α: 69.575 ± 0.008°
• β: 77.359 ± 0.008°
• γ: 76.219 ± 0.009°
• Cell volume: 1423.7 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2064
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No