Information card for entry 7023735

Structure parameters

• Formula: C29 H20 B N O S
• Calculated formula: C29 H20 B N O S
• SMILES: s1c2[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: 8.195 ± 0.0016 Å
• b: 19.533 ± 0.004 Å
• c: 17.981 ± 0.004 Å
• α: 90°
• β: 92.27 ± 0.03°
• γ: 90°
• Cell volume: 2876 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.1964
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No