Information card for entry 7031595

Structure parameters

• Formula: C20 H17 B N4
• Calculated formula: C20 H17 B N4
• SMILES: [B]1(c2ccccc2)(c2ccccc2)n2nc(nc2c2[n]1cccc2)C
• Title of publication: Pyridyl-1,2,4-triazole diphenyl boron complexes as efficient tuneable blue emitters.
• Authors of publication: Dijkstra, Peter; Angelone, Davide; Talnishnikh, Elena; Wörtche, Heinrich J; Otten, Edwin; Browne, Wesley R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 47
• Pages of publication: 17740 - 17745
• a: 9.1229 ± 0.0009 Å
• b: 10.9815 ± 0.0011 Å
• c: 16.3366 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No