Information card for entry 1505552

Structure parameters

• Common name: 2a
• Chemical name: BBBT
• Formula: C18 H10 S2
• Calculated formula: C18 H10 S2
• SMILES: c1ccc2c(c1)c1cc3sc4c(c3cc1s2)cccc4
• Title of publication: Synthesis, properties, and structures of benzo[1,2-b:4,5-b']bis[b]benzothiophene and benzo[1,2-b:4,5-b']bis[b]benzoselenophene.
• Authors of publication: Ebata, Hideaki; Miyazaki, Eigo; Yamamoto, Tatsuya; Takimiya, Kazuo
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4499 - 4502
• a: 10.858 ± 0.008 Å
• b: 3.941 ± 0.003 Å
• c: 15.241 ± 0.015 Å
• α: 90°
• β: 103.6 ± 0.03°
• γ: 90°
• Cell volume: 633.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No