Information card for entry 1549151

Structure parameters

• Formula: C33 H35 B N2
• Calculated formula: C33 H35 B N2
• SMILES: n1c2ccc3c(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc(N(C)C)c3c2ccc1
• 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: 22.112 ± 0.006 Å
• b: 8.318 ± 0.002 Å
• c: 15.429 ± 0.004 Å
• α: 90°
• β: 110.321 ± 0.008°
• γ: 90°
• Cell volume: 2661.2 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.1778
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No