Information card for entry 7023734

Structure parameters

• Formula: C29 H20 B N O2
• Calculated formula: C29 H20 B N O2
• SMILES: o1c2[n](c3c1cccc3)[B](Oc1c2cc2c(c1)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications.
• Authors of publication: Kiprof, Paul; Carlson, Jeffrey C.; Anderson, Derrick R.; Nemykin, Victor N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 15120 - 15132
• a: 12.122 ± 0.002 Å
• b: 16.401 ± 0.003 Å
• c: 21.944 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4362.8 ± 1.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2391
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections: 0.1645
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No