Information card for entry 1549145

Structure parameters

• Formula: C32 H36 B N S
• Calculated formula: C32 H36 B N S
• SMILES: s1cc(/C=C/c2c(ccc(N(C)C)c2)B(c2c(C)cc(C)cc2C)c2c(C)cc(cc2C)C)cc1
• 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: 7.9779 ± 0.0004 Å
• b: 21.8456 ± 0.0011 Å
• c: 15.7662 ± 0.0008 Å
• α: 90°
• β: 98.411 ± 0.002°
• γ: 90°
• Cell volume: 2718.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1222
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No