Information card for entry 7005593

Structure parameters

• Common name: 2
• Formula: C27 H30 B N
• Calculated formula: C27 H30 B N
• SMILES: B(n1c(cc2ccccc12)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Three-coordinate organoboron with a B=N bond: substituent effects, luminescence/electroluminescence and reactions with fluoride.
• Authors of publication: Cui, Yi; Li, Fenghong; Lu, Zheng-Hong; Wang, Suning
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2634 - 2643
• a: 22.3981 ± 0.0018 Å
• b: 8.1607 ± 0.0007 Å
• c: 12.217 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2233.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No