Information card for entry 1516322

Structure parameters

• Formula: C20 H14 B F2 I O3
• Calculated formula: C20 H14 B F2 I O3
• SMILES: c12c3ccccc3c(cc1C(\C=C\c1ccc(cc1)OC)=[O][B](O2)(F)F)I
• 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: 8.2225 ± 0.0003 Å
• b: 15.7819 ± 0.0007 Å
• c: 13.9342 ± 0.0005 Å
• α: 90°
• β: 94.669 ± 0.004°
• γ: 90°
• Cell volume: 1802.19 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No