Information card for entry 2008090

Structure parameters

• Chemical name: 2-(2-Pyrrolyl)-benzothiazole
• Formula: C11 H8 N2 S
• Calculated formula: C11 H8 N2 S
• SMILES: s1c(nc2ccccc12)c1[nH]ccc1
• Title of publication: 2-(2-Pyrrolyl)-1,3-benzothiazole
• Authors of publication: Davidović, Naka; Matković-Čalogović, Dubravka; Popović, Zora; Fišer-Jakić, Lelja
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 119 - 120
• a: 8.0916 ± 0.0009 Å
• b: 8.0916 ± 0.0009 Å
• c: 30.078 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1969.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.2326
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes