Information card for entry 2211830

Structure parameters

• Chemical name: 1-(4-(Dimethylamino)benzylidene)-4-(4-nitrophenyl)thiosemicarbazide
• Formula: C16 H17 N5 O2 S
• Calculated formula: C16 H17 N5 O2 S
• SMILES: S=C(N/N=C/c1ccc(N(C)C)cc1)Nc1ccc(N(=O)=O)cc1
• Title of publication: 1-[4-(Dimethylamino)benzylidene]-4-(4-nitrophenyl)thiosemicarbazide
• Authors of publication: Fang, Wei; Lin, Li-Rong; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o112 - o113
• a: 7.213 ± 0.002 Å
• b: 7.487 ± 0.002 Å
• c: 15.452 ± 0.004 Å
• α: 80.92 ± 0.004°
• β: 80.634 ± 0.004°
• γ: 89.247 ± 0.004°
• Cell volume: 813 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes