Information card for entry 1549147

Structure parameters

• Formula: C39 H43 B N2
• Calculated formula: C39 H43 B N2
• SMILES: N(c1ccc(c(c1)/C=C/c1ncccc1)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(C)C.c1ccccc1
• 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: 8.1029 ± 0.0004 Å
• b: 11.3778 ± 0.0006 Å
• c: 18.5298 ± 0.0011 Å
• α: 87.821 ± 0.002°
• β: 85.222 ± 0.002°
• γ: 71.032 ± 0.002°
• Cell volume: 1609.84 ± 0.15 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: 0.1148
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No