Information card for entry 2224618

Structure parameters

• Chemical name: (<i>E</i>)-4-Octyloxybenzaldehyde thiosemicarbazone
• Formula: C16 H25 N3 O S
• Calculated formula: C16 H25 N3 O S
• SMILES: S=C(N/N=C/c1ccc(OCCCCCCCC)cc1)N
• Title of publication: (<i>E</i>)-4-Octyloxybenzaldehyde thiosemicarbazone
• Authors of publication: Islam, M. A. A. A. A.; Tarafder, M. T. H.; Zakaria, C. M.; Guidolin, N.; Zangrando, E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o241
• a: 5.785 ± 0.002 Å
• b: 7.586 ± 0.002 Å
• c: 20.789 ± 0.004 Å
• α: 94.74 ± 0.02°
• β: 91.85 ± 0.02°
• γ: 104.42 ± 0.03°
• Cell volume: 879.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes