Information card for entry 1504534

Structure parameters

• Formula: C26 H19 B F2 N2 O3
• Calculated formula: C26 H19 B F2 N2 O3
• SMILES: C12=C(c3c4c(cccc4c(N4CCOCC4)cc3)C2=O)O[B]([n]2c1ccc1ccccc21)(F)F
• Title of publication: Isomeric boron-fluorine complexes with donor-acceptor architecture: strong solid/liquid fluorescence and large Stokes shift.
• Authors of publication: Zhou, Ying; Xiao, Yi; Chi, Shaoming; Qian, Xuhong
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 633 - 636
• a: 9.8979 ± 0.0003 Å
• b: 9.9996 ± 0.0003 Å
• c: 11.7461 ± 0.0003 Å
• α: 70.866 ± 0.002°
• β: 86.697 ± 0.002°
• γ: 68.381 ± 0.002°
• Cell volume: 1018.44 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No