Information card for entry 2311837

Structure parameters

• Chemical name: 6-(2-Chlorophenyl)-2-methylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C11 H8 Cl N3 S
• Calculated formula: C11 H8 Cl N3 S
• SMILES: s1c(nn2cc(nc12)c1c(Cl)cccc1)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: 7.5567 ± 0.0003 Å
• b: 11.4589 ± 0.0005 Å
• c: 24.9006 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2156.18 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No