Information card for entry 1503960

Structure parameters

• Common name: BTS
• Chemical name: BTS
• Formula: C12 H6 Se3
• Calculated formula: C15.51 H4.5 Se2.37
• SMILES: [se]1c2c3c([se]cc3)c3c([se]cc3)c2cc1
• Title of publication: One-pot synthesis of benzo[b]thiophenes and benzo[b]selenophenes from o-halo-substituted ethynylbenzenes: convenient approach to mono-, bis-, and tris-chalcogenophene-annulated benzenes.
• Authors of publication: Kashiki, Tomoya; Shinamura, Shoji; Kohara, Masahiro; Miyazaki, Eigo; Takimiya, Kazuo; Ikeda, Masaaki; Kuwabara, Hirokazu
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2473 - 2475
• a: 9.079 ± 0.008 Å
• b: 11.625 ± 0.009 Å
• c: 11.712 ± 0.01 Å
• α: 90 ± 0.002°
• β: 112.694 ± 0.003°
• γ: 90 ± 0.002°
• Cell volume: 1140.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No