Information card for entry 7023730

Structure parameters

• Formula: C25 H18 B N O S
• Calculated formula: C25 H18 B N O S
• SMILES: s1c2[n](c3c1cccc3)[B](Oc1c2cccc1)(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: 9.767 ± 0.002 Å
• b: 13.621 ± 0.003 Å
• c: 15.317 ± 0.003 Å
• α: 90°
• β: 101.51 ± 0.03°
• γ: 90°
• Cell volume: 1996.7 ± 0.7 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: 0.0823
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1904
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No