Information card for entry 2205657

Structure parameters

• Common name: Pifithrin-β
• Chemical name: 2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole
• Formula: C16 H16 N2 S
• Calculated formula: C16 H16 N2 S
• SMILES: Cc1ccc(cc1)c1cn2c(n1)sc1c2CCCC1
• Title of publication: Pifithrin-β
• Authors of publication: Clegg, William; Jamieson, Clare
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1486 - o1488
• a: 7.1729 ± 0.0004 Å
• b: 13.5386 ± 0.0008 Å
• c: 14.353 ± 0.0008 Å
• α: 90°
• β: 103.917 ± 0.002°
• γ: 90°
• Cell volume: 1352.92 ± 0.13 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes