Information card for entry 1508678

Structure parameters

• Formula: C17 H14 B F2 N3 O
• Calculated formula: C17 H14 B F2 N3 O
• SMILES: F[B]1(F)[n]2c(N=C(O1)c1ccccc1)ccc1c2nc(cc1C)C
• 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: 18.636 ± 0.004 Å
• b: 10.788 ± 0.002 Å
• c: 15.333 ± 0.003 Å
• α: 90°
• β: 94.98 ± 0.03°
• γ: 90°
• Cell volume: 3071 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No