Information card for entry 1508643

Structure parameters

• Common name: benzothia_BPh2
• Formula: C27 H20 B N O S
• Calculated formula: C27 H20 B N O S
• SMILES: c12ccccc1sc1[n]2[B](OC(=C1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and fluorescence properties of thiazole-boron complexes bearing a β-ketoiminate ligand.
• Authors of publication: Kubota, Yasuhiro; Tanaka, Syunki; Funabiki, Kazumasa; Matsui, Masaki
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4682 - 4685
• a: 9.42 ± 0.0015 Å
• b: 22.286 ± 0.004 Å
• c: 21.009 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4410.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No