Information card for entry 8107037

Structure parameters

• Formula: C18 H14 F N3 O S
• Calculated formula: C18 H14 F N3 O S
• Title of publication: Crystal structure of 3-(benzofuran-2-yl)-5-(4-fluorophenyl)-4,5-dihydro-1Hpyrazole-1-carbothioamide, C18H14FN3OS
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; Alruqi, Obaid S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 887 - 888
• a: 14.9084 ± 0.0006 Å
• b: 11.2339 ± 0.0004 Å
• c: 9.4417 ± 0.0004 Å
• α: 90°
• β: 102.331 ± 0.002°
• γ: 90°
• Cell volume: 1544.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No