Information card for entry 1553774

Structure parameters

• Formula: C20 H23 B F2 N2 O2
• Calculated formula: C20 H23 B F2 N2 O2
• SMILES: O1C2C(C(=O)C=2c2[nH]c(c(c2C)CC)C)=c2[n](c(c(c2C)CC)C)[B]1(F)F
• Title of publication: Synthesis and fluorescence properties of novel squarylium‒boron complexes
• Authors of publication: Kubota, Yasuhiro; Tsukamoto, Masahiro; Ohnishi, Katsuhiro; Jin, Jiye; Funabiki, Kazumasa; Matsui, Masaki
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1522
• a: 9.003 ± 0.01 Å
• b: 10.762 ± 0.012 Å
• c: 11.631 ± 0.012 Å
• α: 73.19 ± 0.06°
• β: 69.99 ± 0.05°
• γ: 72.45 ± 0.04°
• Cell volume: 987.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0802
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No