Information card for entry 1516324

Structure parameters

• Formula: C20 H13 B Br2 F2 O3
• Calculated formula: C20 H13 B Br2 F2 O3
• SMILES: c12c(c3ccccc3cc1)O[B]([O]=C2/C=C/c1cc(c(c(c1)Br)OC)Br)(F)F
• Title of publication: NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring
• Authors of publication: D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 22
• Pages of publication: 11906
• a: 7.4641 ± 0.0001 Å
• b: 17.7664 ± 0.0004 Å
• c: 14.5841 ± 0.0003 Å
• α: 90°
• β: 101.072 ± 0.001°
• γ: 90°
• Cell volume: 1898 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No