Information card for entry 7005594

Structure parameters

• Common name: 3
• Formula: C27 H30 B N
• Calculated formula: C27 H30 B N
• SMILES: B(n1cc(c2ccccc12)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: 8.635 ± 0.004 Å
• b: 11.606 ± 0.006 Å
• c: 12.262 ± 0.007 Å
• α: 99.281 ± 0.009°
• β: 98.716 ± 0.009°
• γ: 107.487 ± 0.009°
• Cell volume: 1130.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No