Information card for entry 7126446

Structure parameters

• Formula: C20 H21 B F2 O3
• Calculated formula: C20 H21 B F2 O3
• SMILES: F[B]1(F)[O]=C(c2cccc(OC)c2)C=C(O1)c1ccc(cc1)C(C)(C)C
• 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: 7.2099 ± 0.001 Å
• b: 10.1738 ± 0.0009 Å
• c: 49.415 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3624.7 ± 0.7 ų
• Cell temperature: 300 ± 0.17 K
• Ambient diffraction temperature: 300 ± 0.17 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: 0.1356
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No