Information card for entry 4121820

Structure parameters

• Formula: C17 H15 B F2 O4
• Calculated formula: C17 H15 B F2 O4
• SMILES: O1C(=CC(=[O][B]1(F)F)c1ccccc1)c1cc(cc(OC)c1)OC
• Title of publication: Crystal Structures and Emission Properties of the BF2 Complex 1-Phenyl-3-(3,5-dimethoxyphenyl)-propane-1,3-dione: Multiple Chromisms, Aggregation- or Crystallization-Induced Emission, and the Self-Assembly Effect.
• Authors of publication: Galer, Petra; Korošec, Romana C; Vidmar, Maja; Sket, Boris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7383 - 7394
• a: 8.0616 ± 0.0006 Å
• b: 10.096 ± 0.0009 Å
• c: 10.8105 ± 0.001 Å
• α: 112.019 ± 0.009°
• β: 99.514 ± 0.007°
• γ: 101.435 ± 0.007°
• Cell volume: 771.2 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1911
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No