Information card for entry 2209535

Structure parameters

• Chemical name: 1-(2-Furylmethylene)-4-phenylthiosemicarbazide
• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 N3 O S
• SMILES: S=C(Nc1ccccc1)N\N=C\c1occc1
• Title of publication: 1-(Furan-2-ylmethylene)-4-phenylthiosemicarbazide
• Authors of publication: FangFang Jian; Ying Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2934 - o2935
• a: 5.881 ± 0.0012 Å
• b: 9.878 ± 0.002 Å
• c: 11.186 ± 0.002 Å
• α: 71.45 ± 0.03°
• β: 83.18 ± 0.03°
• γ: 88.95 ± 0.03°
• Cell volume: 611.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes