Information card for entry 7056269

Structure parameters

• Formula: C17 H10 B F2 N3 O
• Calculated formula: C17 H10 B F2 N3 O
• SMILES: [B]1(F)(F)[n]2c(N=C3N1C(=O)c1c3c3c(cc1)cccc3)cccc2
• Title of publication: Aza boron-pyridyl-isoindoline analogues: synthesis and photophysical properties
• Authors of publication: Zhang, Hui; Wu, Yanping; Fan, Minhui; Xiao, Xu-Qiong; Mack, John; Kubheka, Gugu; Nyokong, Tebello; Lu, Hua
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5802 - 5807
• a: 18.945 ± 0.011 Å
• b: 4.954 ± 0.003 Å
• c: 15.2 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No