Information card for entry 2233352

Structure parameters

• Common name: 2,8-Dimesitylboranyl-6<i>H</i>,12<i>H</i>- 5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Chemical name: 5-[bis(2,4,6-trimethylphenyl)boranyl]-13-[(2,4,5-trimethylphenyl)(2,4,6- trimethylphenyl)boranyl]-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca- 2,4,6,10(15),11,13-hexaene
• Formula: C51 H56 B2 N2
• Calculated formula: C51 H56 B2 N2
• SMILES: N12CN(Cc3c1ccc(B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)c3)c1c(C2)cc(B(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)cc1
• Title of publication: 2,8-Dimesitylboranyl-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Authors of publication: Yuan, Chun-Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o22
• a: 9.3565 ± 0.0003 Å
• b: 14.0077 ± 0.0006 Å
• c: 16.365 ± 0.0006 Å
• α: 86.079 ± 0.003°
• β: 83.808 ± 0.003°
• γ: 88.377 ± 0.003°
• Cell volume: 2126.87 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes