Information card for entry 1508676

Structure parameters

• Formula: C19 H19 B F2 N4 O
• Calculated formula: C19 H19 B F2 N4 O
• SMILES: F[B]1(F)OC(=Nc2[n]1c1nc(C)cc(c1cc2)C)c1ccc(N(C)C)cc1
• Title of publication: Large Stokes shift induced by intramolcular charge transfer in N,O-chelated naphthyridine-BF2 complexes.
• Authors of publication: Wu, Yun-Ying; Chen, Yong; Gou, Gao-Zhang; Mu, Wei-Hua; Lv, Xiao-Jun; Du, Mei-Ling; Fu, Wen-Fu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5226 - 5229
• a: 13.339 ± 0.003 Å
• b: 18.975 ± 0.004 Å
• c: 6.8571 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.6 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No