Information card for entry 7023732

Structure parameters

• Formula: C29 H20 B N O S
• Calculated formula: C29 H20 B N O S
• SMILES: s1c2c([n]3c1c1c(O[B]3(c3ccccc3)c3ccccc3)c3c(cccc3)cc1)cccc2
• 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: 30.418 ± 0.006 Å
• b: 9.127 ± 0.0018 Å
• c: 15.996 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4440.9 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1608
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No