Information card for entry 7126445

Structure parameters

• Formula: C20 H21 B F2 O3
• Calculated formula: C20 H21 B F2 O3
• SMILES: O1C(c2ccc(cc2)C(C)(C)C)=CC(=[O][B]1(F)F)c1cc(OC)ccc1
• Title of publication: A difluoroboron β-diketonate based thermometer with temperature-dependent emission wavelength.
• Authors of publication: Wang, Jian-Xin; Yu, Yi-Shuai; Niu, Li-Ya; Zou, Bo; Wang, Kai; Yang, Qing-Zheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 46
• Pages of publication: 6269 - 6272
• a: 7.1936 ± 0.0015 Å
• b: 10.205 ± 0.003 Å
• c: 50.76 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3726 ± 3 ų
• Cell temperature: 399.9 ± 0.3 K
• Ambient diffraction temperature: 399.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1737
• Residual factor for significantly intense reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.3171
• Weighted residual factors for all reflections included in the refinement: 0.3638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No