Information card for entry 1549143

Structure parameters

• Formula: C34 H39 B N2
• Calculated formula: C34 H39 B N2
• SMILES: n1c2C=C[C@@H]3C(=CC=C(N(C)C)[C@@H]3c2ccc1C)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.n1c2C=C[C@H]3C(=CC=C(N(C)C)[C@H]3c2ccc1C)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• 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: 10.294 ± 0.003 Å
• b: 11.896 ± 0.004 Å
• c: 13.128 ± 0.005 Å
• α: 66.239 ± 0.011°
• β: 88.621 ± 0.011°
• γ: 75.243 ± 0.012°
• Cell volume: 1417.2 ± 0.8 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: 0.1333
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No