Information card for entry 7126594

Structure parameters

• Formula: C22 H20 B F2 N3 O
• Calculated formula: C22 H20 B F2 N3 O
• SMILES: F[B]1(F)OC(=Nc2[n]1c1ccccc1cc2)/C=C/C=C/c1ccc(N(C)C)cc1
• Title of publication: N,O-Benzamide difluoroboron complexes as near-infrared probes for the detection of β-amyloid and tau fibrils.
• Authors of publication: Chen, Yimin; Yuan, Chang; Xie, Tianxin; Li, Yuying; Dai, Bin; Zhou, Kaixiang; Liang, Yi; Dai, Jiapei; Tan, Hongwei; Cui, Mengchao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 53
• Pages of publication: 7269 - 7272
• a: 7.9478 ± 0.0006 Å
• b: 8.3539 ± 0.0005 Å
• c: 14.6488 ± 0.001 Å
• α: 74.878 ± 0.006°
• β: 76.982 ± 0.006°
• γ: 83.501 ± 0.006°
• Cell volume: 913.27 ± 0.11 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No