Information card for entry 7126444

Structure parameters

• Formula: C17 H15 B F2 O3
• Calculated formula: C17 H15 B F2 O3
• SMILES: F[B]1(F)OC(=CC(=[O]1)c1cccc(OC)c1)c1ccc(cc1)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: 7.7481 ± 0.0004 Å
• b: 19.1442 ± 0.0007 Å
• c: 10.2334 ± 0.0004 Å
• α: 90°
• β: 103.133 ± 0.004°
• γ: 90°
• Cell volume: 1478.23 ± 0.11 ų
• Cell temperature: 199.98 ± 0.1 K
• Ambient diffraction temperature: 199.98 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No