Information card for entry 2239849

Structure parameters

• Chemical name: 4-Fluoro-<i>N</i>-[2-(4-fluorobenzoyl)hydrazine-1-carbonothioyl]benzamide
• Formula: C15 H11 F2 N3 O2 S
• Calculated formula: C15 H11 F2 N3 O2 S
• SMILES: S=C(NC(=O)c1ccc(cc1)F)NNC(=O)c1ccc(F)cc1
• Title of publication: Crystal structure of 4-fluoro-<i>N</i>-[2-(4-fluorobenzoyl)hydrazine-1-carbonothioyl]benzamide
• Authors of publication: Firdausiah, Syadza; Salleh Huddin, Ameera Aqeela; Hasbullah, Siti Aishah; Yamin, Bohari M.; Yusoff, Siti Fairus M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o915 - o916
• a: 11.6172 ± 0.0006 Å
• b: 8.4086 ± 0.0005 Å
• c: 30.0002 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2930.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes