Information card for entry 2010839

Structure parameters

• Formula: C13 H8 S4
• Calculated formula: C13 H8 S4
• SMILES: C12(Sc3ccccc3S1)Sc1ccccc1S2
• Title of publication: 2,2'-Spirobi(1,3-benzodithiole)
• Authors of publication: Ueda, Kazumasa; Iwamatsu, Masaki; Sugimoto, Toyonari; Tada, Toshiji; Nishimura, Kei-Ichiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e160 - e161
• a: 6.287 ± 0.006 Å
• b: 6.287 ± 0.006 Å
• c: 31.93 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262.1 ± 1.7 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes