Information card for entry 2019705

Structure parameters

• Chemical name: 2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophen-2-carbonyl)isothiourea
• Formula: C18 H18 N4 O S2
• Calculated formula: C18 H18 N4 O S2
• Title of publication: 2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophene-2-carbonyl)isothiourea: molecular ribbons containing three types of hydrogen-bonded ring
• Authors of publication: Castro, Edison; Insuasty, Henry; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1064 - 1068
• a: 7.998 ± 0.002 Å
• b: 11.085 ± 0.003 Å
• c: 11.696 ± 0.002 Å
• α: 61.92 ± 0.02°
• β: 84.921 ± 0.018°
• γ: 79.928 ± 0.019°
• Cell volume: 900.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes