Information card for entry 2311839

Structure parameters

• Chemical name: 6-(4-Fluoro-3-methoxyphenyl)-2-methylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C12 H10 F N3 O S
• Calculated formula: C12 H10 F N3 O S
• SMILES: s1c(nn2cc(nc12)c1cc(c(F)cc1)OC)C
• Title of publication: Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.
• Authors of publication: Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 920 - 926
• a: 8.6766 ± 0.0003 Å
• b: 11.7888 ± 0.0004 Å
• c: 12.5227 ± 0.0004 Å
• α: 103.039 ± 0.002°
• β: 95.189 ± 0.002°
• γ: 110.365 ± 0.002°
• Cell volume: 1149.69 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No